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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:42:06 UTC

Update Date

2021-09-24 20:42:06 UTC

HMDB ID

HMDB0304880

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Entrectinib

Description

Entrectinib belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on Entrectinib.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652310201623082D          

 41 46  0  0  0  0            999 V2000
   -1.7078    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    5.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    5.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    4.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9246    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
M  END

HMDB0304880
     RDKit          3D
Entrectinib
 75 80  0  0  0  0  0  0  0  0999 V2000
   -8.1455   -1.9270   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698   -2.2335   -0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764   -2.6990   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -3.1306   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -1.9683    0.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -1.3114    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -1.8758   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -1.2568   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -0.0079    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    0.6827   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    1.9825   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    0.2365   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -1.0608   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3003    1.5333   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395    2.1419   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    3.3208    0.3643 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1912    1.5198    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    0.3192   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7291   -0.3137    0.0728 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342   -0.2887   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.6064   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.3558   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.5873    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5674    2.5913    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    3.7089    2.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    4.8849    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8093   -0.0724    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 74  1  0
 41 75  1  0
M  END

  Mrv1652310201623082D          

 41 46  0  0  0  0            999 V2000
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    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304880

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)

> <INCHI_KEY>
HAYYBYPASCDWEQ-UHFFFAOYSA-N

> <FORMULA>
C31H34F2N6O2

> <MOLECULAR_WEIGHT>
560.65

> <EXACT_MASS>
560.271130685

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
60.40702185778537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
5.3989755850000005

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.586340077139017

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.38818156157522

> <JCHEM_PKA_STRONGEST_BASIC>
7.783154497407746

> <JCHEM_POLAR_SURFACE_AREA>
85.52

> <JCHEM_REFRACTIVITY>
161.23809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304880
     RDKit          3D
Entrectinib
 75 80  0  0  0  0  0  0  0  0999 V2000
   -8.1455   -1.9270   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698   -2.2335   -0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764   -2.6990   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -3.1306   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -1.9683    0.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -1.3114    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -1.8758   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -1.2568   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -0.0079    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    0.6827   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    1.9825   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    0.2365   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -1.0608   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -2.2346   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -3.1731   -0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -2.6706   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -3.2653   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -2.4883   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -1.1680   -2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -0.2890   -2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840    0.3294   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003    1.5333   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395    2.1419   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    3.3208    0.3643 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1912    1.5198    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    0.3192   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7291   -0.3137    0.0728 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342   -0.2887   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.6064   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.3558   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.5873    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    1.8214    1.5323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    2.5913    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    3.7089    2.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    4.8849    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    5.3353    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    4.3670    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    3.1710    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.0724    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3764   -1.5556    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014   -1.2094    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0912   -2.0487   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2424   -2.4730   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0766   -0.8357   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -1.9277   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -3.6041   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260   -3.8902    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207   -3.5120   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -2.8473   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7095   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    1.0417   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -4.1518    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -4.3103   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -2.9415   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944    0.5215   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571   -0.9165   -3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    2.0120   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    1.9503    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506   -1.2390   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    0.4404   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    2.1606    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    2.0197    2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    4.0594    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    3.3142    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    4.6337    3.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    5.6881    3.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    4.0123    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    4.7426    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    2.4215    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    3.4589    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066    0.3949    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -0.7860    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -2.4906    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -1.0800    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133   -0.2674    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 19 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 31 39  2  0
  5 40  1  0
 40 41  1  0
 41  2  1  0
 39  6  1  0
 30 13  1  0
 38 33  1  0
 30 16  1  0
 28 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
 12 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -3.188  11.980   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.712  10.516   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.206  10.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.730   8.731   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.760   7.586   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.267   7.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.742   9.371   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.284   6.122   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.222   5.802   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.839   3.513   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.315   4.977   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.869   2.368   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.376   2.688   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.406   1.544   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.912   1.864   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.388   3.329   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.358   4.473   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.852   4.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.887   0.583   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.650   1.408   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       1.220  -1.303   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   40  F   UNK     0      10.259  -4.383   0.000  0.00  0.00           F+0
HETATM   41  F   UNK     0      12.926   0.237   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   11   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   24                                                       
CONECT   33   27   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   36                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

COMPND    HMDB0304880
HETATM    1  C1  UNL     1      -8.146  -1.927  -1.104  1.00  0.00           C  
HETATM    2  N1  UNL     1      -6.970  -2.233  -0.361  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.876  -2.699  -1.162  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.670  -3.131  -0.318  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.295  -1.968   0.459  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.059  -1.311   0.375  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.006  -1.876  -0.287  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.772  -1.257  -0.405  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.546  -0.008   0.160  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.674   0.683  -0.146  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.578   1.983  -0.045  1.00  0.00           O  
HETATM   12  N3  UNL     1       1.918   0.237  -0.522  1.00  0.00           N  
HETATM   13  C9  UNL     1       2.446  -1.061  -0.512  1.00  0.00           C  
HETATM   14  N4  UNL     1       2.055  -2.235  -0.007  1.00  0.00           N  
HETATM   15  N5  UNL     1       2.948  -3.173  -0.173  1.00  0.00           N  
HETATM   16  C10 UNL     1       4.001  -2.671  -0.806  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.178  -3.265  -1.199  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.120  -2.488  -1.855  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.868  -1.168  -2.096  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.844  -0.289  -2.789  1.00  0.00           C  
HETATM   21  C15 UNL     1       7.684   0.329  -1.732  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.300   1.533  -1.159  1.00  0.00           C  
HETATM   23  C17 UNL     1       8.040   2.142  -0.176  1.00  0.00           C  
HETATM   24  F1  UNL     1       7.636   3.321   0.364  1.00  0.00           F  
HETATM   25  C18 UNL     1       9.191   1.520   0.237  1.00  0.00           C  
HETATM   26  C19 UNL     1       9.592   0.319  -0.322  1.00  0.00           C  
HETATM   27  F2  UNL     1      10.729  -0.314   0.073  1.00  0.00           F  
HETATM   28  C20 UNL     1       8.834  -0.289  -1.318  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.676  -0.606  -1.688  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.728  -1.356  -1.036  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.592   0.587   0.836  1.00  0.00           C  
HETATM   32  N6  UNL     1      -1.416   1.821   1.532  1.00  0.00           N  
HETATM   33  C24 UNL     1      -2.567   2.591   2.028  1.00  0.00           C  
HETATM   34  C25 UNL     1      -1.998   3.709   2.888  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.931   4.885   2.992  1.00  0.00           C  
HETATM   36  O2  UNL     1      -3.330   5.335   1.748  1.00  0.00           O  
HETATM   37  C27 UNL     1      -4.120   4.367   1.175  1.00  0.00           C  
HETATM   38  C28 UNL     1      -3.265   3.171   0.813  1.00  0.00           C  
HETATM   39  C29 UNL     1      -2.809  -0.072   0.924  1.00  0.00           C  
HETATM   40  C30 UNL     1      -5.376  -1.556   1.370  1.00  0.00           C  
HETATM   41  C31 UNL     1      -6.601  -1.209   0.587  1.00  0.00           C  
HETATM   42  H1  UNL     1      -9.091  -2.049  -0.549  1.00  0.00           H  
HETATM   43  H2  UNL     1      -8.242  -2.473  -2.043  1.00  0.00           H  
HETATM   44  H3  UNL     1      -8.077  -0.836  -1.389  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.588  -1.928  -1.875  1.00  0.00           H  
HETATM   46  H5  UNL     1      -6.224  -3.604  -1.707  1.00  0.00           H  
HETATM   47  H6  UNL     1      -5.026  -3.890   0.416  1.00  0.00           H  
HETATM   48  H7  UNL     1      -3.921  -3.512  -1.000  1.00  0.00           H  
HETATM   49  H8  UNL     1      -2.085  -2.847  -0.754  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.000  -1.710  -0.991  1.00  0.00           H  
HETATM   51  H10 UNL     1       2.654   1.042  -0.721  1.00  0.00           H  
HETATM   52  H11 UNL     1       2.820  -4.152   0.154  1.00  0.00           H  
HETATM   53  H12 UNL     1       5.390  -4.310  -1.014  1.00  0.00           H  
HETATM   54  H13 UNL     1       7.054  -2.941  -2.171  1.00  0.00           H  
HETATM   55  H14 UNL     1       6.294   0.521  -3.294  1.00  0.00           H  
HETATM   56  H15 UNL     1       7.457  -0.916  -3.466  1.00  0.00           H  
HETATM   57  H16 UNL     1       6.391   2.012  -1.494  1.00  0.00           H  
HETATM   58  H17 UNL     1       9.815   1.950   1.010  1.00  0.00           H  
HETATM   59  H18 UNL     1       9.151  -1.239  -1.763  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.454   0.440  -1.869  1.00  0.00           H  
HETATM   61  H20 UNL     1      -0.462   2.161   1.719  1.00  0.00           H  
HETATM   62  H21 UNL     1      -3.262   2.020   2.623  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.051   4.059   2.445  1.00  0.00           H  
HETATM   64  H23 UNL     1      -1.820   3.314   3.897  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.800   4.634   3.620  1.00  0.00           H  
HETATM   66  H25 UNL     1      -2.353   5.688   3.518  1.00  0.00           H  
HETATM   67  H26 UNL     1      -4.896   4.012   1.885  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.559   4.743   0.246  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.931   2.421   0.365  1.00  0.00           H  
HETATM   70  H29 UNL     1      -2.492   3.459   0.067  1.00  0.00           H  
HETATM   71  H30 UNL     1      -3.607   0.395   1.456  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.102  -0.786   2.072  1.00  0.00           H  
HETATM   73  H32 UNL     1      -5.624  -2.491   1.946  1.00  0.00           H  
HETATM   74  H33 UNL     1      -7.443  -1.080   1.298  1.00  0.00           H  
HETATM   75  H34 UNL     1      -6.513  -0.267   0.021  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   41
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   40
CONECT    6    7    7   39
CONECT    7    8   49
CONECT    8    9    9   50
CONECT    9   10   31
CONECT   10   11   11   12
CONECT   12   13   51
CONECT   13   14   14   30
CONECT   14   15
CONECT   15   16   52
CONECT   16   17   17   30
CONECT   17   18   53
CONECT   18   19   19   54
CONECT   19   20   29
CONECT   20   21   55   56
CONECT   21   22   22   28
CONECT   22   23   57
CONECT   23   24   25   25
CONECT   25   26   58
CONECT   26   27   28   28
CONECT   28   59
CONECT   29   30   30   60
CONECT   31   32   39   39
CONECT   32   33   61
CONECT   33   34   38   62
CONECT   34   35   63   64
CONECT   35   36   65   66
CONECT   36   37
CONECT   37   38   67   68
CONECT   38   69   70
CONECT   39   71
CONECT   40   41   72   73
CONECT   41   74   75
END

HMDB0304880
     RDKit          3D
Entrectinib
 75 80  0  0  0  0  0  0  0  0999 V2000
   -8.1455   -1.9270   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9698   -2.2335   -0.3606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764   -2.6990   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -3.1306   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949   -1.9683    0.4595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -1.3114    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -1.8758   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -1.2568   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -0.0079    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    0.6827   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    1.9825   -0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183    0.2365   -0.5224 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -1.0608   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -2.2346   -0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -3.1731   -0.1729 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -2.6706   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -3.2653   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198   -2.4883   -1.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -1.1680   -2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435   -0.2890   -2.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6840    0.3294   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003    1.5333   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395    2.1419   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    3.3208    0.3643 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1912    1.5198    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    0.3192   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7291   -0.3137    0.0728 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8342   -0.2887   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -0.6064   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.3558   -1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    0.5873    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    1.8214    1.5323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    2.5913    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    3.7089    2.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309    4.8849    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    5.3353    1.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    4.3670    1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654    3.1710    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.0724    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3764   -1.5556    1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6014   -1.2094    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0912   -2.0487   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2424   -2.4730   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0766   -0.8357   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5880   -1.9277   -1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2243   -3.6041   -1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260   -3.8902    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207   -3.5120   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -2.8473   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7095   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    1.0417   -0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -4.1518    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -4.3103   -1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536   -2.9415   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944    0.5215   -3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4571   -0.9165   -3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    2.0120   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    1.9503    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506   -1.2390   -1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    0.4404   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625    2.1606    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    2.0197    2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    4.0594    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    3.3142    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    4.6337    3.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    5.6881    3.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    4.0123    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    4.7426    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    2.4215    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    3.4589    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066    0.3949    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -0.7860    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -2.4906    1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4434   -1.0800    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5133   -0.2674    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 19 29  1  0
 29 30  2  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 31 39  2  0
  5 40  1  0
 40 41  1  0
 41  2  1  0
 39  6  1  0
 30 13  1  0
 38 33  1  0
 30 16  1  0
 28 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  8 50  1  0
 12 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 25 58  1  0
 28 59  1  0
 29 60  1  0
 32 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
 37 67  1  0
 37 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
RXDX-101ENTRECTINIB	ChEMBL
NMS-e628	ChEMBL, MeSH
RXDX-101	MeSH
N-(5-(3,5-Difluorobenzyl)-1H-indazol-3-yl)-4-(4-methyl-1-piperazinyl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide	MeSH

Chemical Formula

C₃₁H₃₄F₂N₆O₂

Average Molecular Weight

560.65

Monoisotopic Molecular Weight

560.271130685

IUPAC Name

N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-[(oxan-4-yl)amino]benzamide

Traditional Name

N-{5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl}-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=CC=C(CC4=CC(F)=CC(F)=C4)C=C23)C(NC2CCOCC2)=C1

InChI Identifier

InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)

InChI Key

HAYYBYPASCDWEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Phenylpiperazine
Aminobenzoic acid or derivatives
Anthranilamide
Benzamide
Benzoic acid or derivatives
Benzopyrazole
Indazole
Tertiary aliphatic/aromatic amine
Benzoyl
Dialkylarylamine
Aniline or substituted anilines
Phenylalkylamine
Fluorobenzene
Halobenzene
N-alkylpiperazine
N-methylpiperazine
Secondary aliphatic/aromatic amine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Oxane
Imidolactam
Benzenoid
Pyrazole
Azole
Heteroaromatic compound
Vinylogous amide
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Secondary carboxylic acid amide
Carboxamide group
Secondary amine
Azacycle
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304880)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.03	ALOGPS
logP	5.4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	7.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	161.24 m³·mol⁻¹	ChemAxon
Polarizability	60.41 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	233.456	32859911
AllCCS	[M+H-H2O]+	232.081	32859911
AllCCS	[M+Na]+	235.048	32859911
AllCCS	[M+NH4]+	234.697	32859911
AllCCS	[M-H]-	221.169	32859911
AllCCS	[M+Na-2H]-	222.554	32859911
AllCCS	[M+HCOO]-	224.228	32859911
DeepCCS	[M-2H]-	262.979	30932474
DeepCCS	[M+Na]+	238.014	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Entrectinib,1TMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1	4622.0	Semi standard non polar	33892256
Entrectinib,1TMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1	4182.2	Standard non polar	33892256
Entrectinib,1TMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1	5913.4	Standard polar	33892256
Entrectinib,1TMS,isomer #2	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1	4800.2	Semi standard non polar	33892256
Entrectinib,1TMS,isomer #2	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1	4184.2	Standard non polar	33892256
Entrectinib,1TMS,isomer #2	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1	6039.0	Standard polar	33892256
Entrectinib,1TMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	4665.2	Semi standard non polar	33892256
Entrectinib,1TMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	4182.6	Standard non polar	33892256
Entrectinib,1TMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	6120.9	Standard polar	33892256
Entrectinib,2TMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1	4683.8	Semi standard non polar	33892256
Entrectinib,2TMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1	4115.2	Standard non polar	33892256
Entrectinib,2TMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(NC3CCOCC3)=C2)CC1	5670.2	Standard polar	33892256
Entrectinib,2TMS,isomer #2	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	4529.0	Semi standard non polar	33892256
Entrectinib,2TMS,isomer #2	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	4109.1	Standard non polar	33892256
Entrectinib,2TMS,isomer #2	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	5616.1	Standard polar	33892256
Entrectinib,2TMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	4651.7	Semi standard non polar	33892256
Entrectinib,2TMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	4116.2	Standard non polar	33892256
Entrectinib,2TMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	5748.9	Standard polar	33892256
Entrectinib,3TMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	4562.9	Semi standard non polar	33892256
Entrectinib,3TMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	3975.7	Standard non polar	33892256
Entrectinib,3TMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C)=C2)CC1	5381.2	Standard polar	33892256
Entrectinib,1TBDMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1	4805.3	Semi standard non polar	33892256
Entrectinib,1TBDMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1	4330.5	Standard non polar	33892256
Entrectinib,1TBDMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1	5921.2	Standard polar	33892256
Entrectinib,1TBDMS,isomer #2	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1	4922.1	Semi standard non polar	33892256
Entrectinib,1TBDMS,isomer #2	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1	4343.8	Standard non polar	33892256
Entrectinib,1TBDMS,isomer #2	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(NC3CCOCC3)=C2)CC1	6015.5	Standard polar	33892256
Entrectinib,1TBDMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1	4859.9	Semi standard non polar	33892256
Entrectinib,1TBDMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1	4347.9	Standard non polar	33892256
Entrectinib,1TBDMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1	6139.2	Standard polar	33892256
Entrectinib,2TBDMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1	4966.2	Semi standard non polar	33892256
Entrectinib,2TBDMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1	4399.8	Standard non polar	33892256
Entrectinib,2TBDMS,isomer #1	CN1CCN(C2=CC=C(C(=O)N(C3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(NC3CCOCC3)=C2)CC1	5653.2	Standard polar	33892256
Entrectinib,2TBDMS,isomer #2	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1	4862.1	Semi standard non polar	33892256
Entrectinib,2TBDMS,isomer #2	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1	4405.2	Standard non polar	33892256
Entrectinib,2TBDMS,isomer #2	CN1CCN(C2=CC=C(C(=O)N(C3=N[NH]C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)[Si](C)(C)C(C)(C)C)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1	5640.0	Standard polar	33892256
Entrectinib,2TBDMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1	4958.0	Semi standard non polar	33892256
Entrectinib,2TBDMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1	4391.7	Standard non polar	33892256
Entrectinib,2TBDMS,isomer #3	CN1CCN(C2=CC=C(C(=O)NC3=NN([Si](C)(C)C(C)(C)C)C4=CC=C(CC5=CC(F)=CC(F)=C5)C=C34)C(N(C3CCOCC3)[Si](C)(C)C(C)(C)C)=C2)CC1	5730.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 10V, Positive-QTOF	splash10-03di-0032290000-ba96a57d5fe33735d896	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 20V, Positive-QTOF	splash10-03di-2291110000-4f0a25464ae432f4d316	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 40V, Positive-QTOF	splash10-0m5v-3491000000-aa6ebef1a312bdaf6c28	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 10V, Negative-QTOF	splash10-0a4i-0030090000-14c5d5cb8d3110a6f870	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 20V, Negative-QTOF	splash10-0ab9-1091050000-a4aa2b93512f07d0e7ae	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 40V, Negative-QTOF	splash10-0a4i-2390000000-8aa46eb58d7a327a4c9b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 10V, Negative-QTOF	splash10-0a4i-0000090000-f50d9319b29bbae93668	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 20V, Negative-QTOF	splash10-0a59-0040190000-c3e1b62d82f8ccc73486	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 40V, Negative-QTOF	splash10-0a4r-1270890000-ee96f29662c992d08c57	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 10V, Positive-QTOF	splash10-03di-0000090000-6bce0a81b997034993c9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 20V, Positive-QTOF	splash10-03di-0000190000-5ccfb587f6f4791b97da	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Entrectinib 40V, Positive-QTOF	splash10-0i0r-0240390000-c73e0276946a3d0ab44b	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11986

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24808589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Entrectinib (HMDB0304880)

MOL for HMDB0304880 (Entrectinib)

3D MOL for HMDB0304880 (Entrectinib)

3D SDF for HMDB0304880 (Entrectinib)

3D-SDF for HMDB0304880 (Entrectinib)

PDB for HMDB0304880 (Entrectinib)

3D PDB for HMDB0304880 (Entrectinib)

SMILES for HMDB0304880 (Entrectinib)

INCHI for HMDB0304880 (Entrectinib)

Structure for HMDB0304880 (Entrectinib)

3D Structure for HMDB0304880 (Entrectinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra