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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:17:16 UTC

Update Date

2021-09-24 20:17:16 UTC

HMDB ID

HMDB0304864

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ripretinib

Description

Ripretinib belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on Ripretinib.

Structure

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


  Mrv1652309242122182D          

 33 36  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  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  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 22 33  2  0  0  0  0
 16 33  1  0  0  0  0
M  END

HMDB0304864
     RDKit          3D
Ripretinib
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.3699   -1.1195   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.2447   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.4846   -0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.0569   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    1.3661   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    1.3145    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.9194    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.4258    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    2.0252    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    1.6181    1.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    0.4454    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -0.3290   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    0.1648    0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -0.9198   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -1.9179   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -2.9792   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -3.0186   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -2.0217   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023   -0.9919   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    3.1610    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    3.7599    2.7443 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    3.6354    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    3.0215    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.7075    2.6763 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    0.9677    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    0.3862    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    0.0183    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6326   -0.5533    1.7987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217   -0.7992    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040   -1.4049    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2048   -1.6562   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -0.4302   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.1554    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.6027   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -1.7305   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.0844   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.9712   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.4692   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.5741    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    2.2037    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.8920    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.9505   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -3.7473   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -3.8475   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807   -2.0251   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8859   -0.1799   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    4.5098    3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    1.1386    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    0.2099    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453   -1.6762    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2999   -0.7165   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258   -2.2456   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023   -2.2531   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -0.6460   -1.4090 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  2  0
 33  3  1  0
 23  7  1  0
 33 26  1  0
 19 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 25 48  1  0
 27 49  1  0
 30 50  1  0
 31 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
M  END


  Mrv1652309242122182D          

 33 36  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  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  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  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
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 22 33  2  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304864

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1C(=O)C(=CC2=C1C=C(NC)N=C2)C1=C(Br)C=C(F)C(NC(=O)NC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)

> <INCHI_KEY>
CEFJVGZHQAGLHS-UHFFFAOYSA-N

> <FORMULA>
C24H21BrFN5O2

> <MOLECULAR_WEIGHT>
510.367

> <EXACT_MASS>
509.086266

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.253030563229785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-1-phenylurea

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.392531297333334

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.03629988917059

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.338608733470116

> <JCHEM_PKA_STRONGEST_BASIC>
5.852722619792376

> <JCHEM_POLAR_SURFACE_AREA>
86.36000000000001

> <JCHEM_REFRACTIVITY>
133.78019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl}-1-phenylurea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304864
     RDKit          3D
Ripretinib
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.3699   -1.1195   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.2447   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.4846   -0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.0569   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    1.3661   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    1.3145    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.9194    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.4258    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    2.0252    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    1.6181    1.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    0.4454    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -0.3290   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    0.1648    0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -0.9198   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -1.9179   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -2.9792   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -3.0186   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -2.0217   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023   -0.9919   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    3.1610    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    3.7599    2.7443 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    3.6354    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    3.0215    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.7075    2.6763 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    0.9677    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    0.3862    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    0.0183    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6326   -0.5533    1.7987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217   -0.7992    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040   -1.4049    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2048   -1.6562   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -0.4302   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.1554    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.6027   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -1.7305   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.0844   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.9712   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.4692   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.5741    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    2.2037    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.8920    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.9505   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -3.7473   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -3.8475   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807   -2.0251   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8859   -0.1799   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    4.5098    3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    1.1386    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    0.2099    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453   -1.6762    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2999   -0.7165   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258   -2.2456   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023   -2.2531   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -0.6460   -1.4090 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  2  0
 33  3  1  0
 23  7  1  0
 33 26  1  0
 19 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 25 48  1  0
 27 49  1  0
 30 50  1  0
 31 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0      -1.334  -5.390   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0      -6.668  -5.390   0.000  0.00  0.00           F+0
HETATM   22  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    8                                                       
CONECT   16    6   17   33                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   22   16                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0304864
HETATM    1  C1  UNL     1      -2.370  -1.120  -2.700  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.845   0.245  -2.250  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.666   0.485  -0.841  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.521   1.057  -0.411  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.620   1.366  -1.225  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.316   1.315   0.931  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.073   1.919   1.366  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.189   1.426   1.001  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.333   2.025   1.449  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.636   1.618   1.128  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.983   0.445   0.401  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.111  -0.329  -0.004  1.00  0.00           O  
HETATM   13  N3  UNL     1       5.352   0.165   0.141  1.00  0.00           N  
HETATM   14  C9  UNL     1       5.911  -0.920  -0.539  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.133  -1.918  -1.082  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.758  -2.979  -1.752  1.00  0.00           C  
HETATM   17  C12 UNL     1       7.124  -3.019  -1.862  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.904  -2.022  -1.320  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.302  -0.992  -0.671  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.259   3.161   2.294  1.00  0.00           C  
HETATM   21  F1  UNL     1       3.396   3.760   2.744  1.00  0.00           F  
HETATM   22  C16 UNL     1       1.020   3.635   2.645  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.129   3.022   2.186  1.00  0.00           C  
HETATM   24 BR1  UNL     1      -1.855   3.708   2.676  1.00  0.00          BR  
HETATM   25  C18 UNL     1      -2.320   0.968   1.831  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.482   0.386   1.397  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.507   0.018   2.245  1.00  0.00           C  
HETATM   28  N4  UNL     1      -5.633  -0.553   1.799  1.00  0.00           N  
HETATM   29  C21 UNL     1      -5.822  -0.799   0.494  1.00  0.00           C  
HETATM   30  N5  UNL     1      -7.004  -1.405   0.004  1.00  0.00           N  
HETATM   31  C22 UNL     1      -7.205  -1.656  -1.399  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.788  -0.430  -0.377  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.625   0.155   0.038  1.00  0.00           C  
HETATM   34  H1  UNL     1      -1.704  -1.603  -1.976  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.292  -1.731  -2.913  1.00  0.00           H  
HETATM   36  H3  UNL     1      -1.834  -1.084  -3.681  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.195   0.971  -2.843  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.866   0.469  -2.627  1.00  0.00           H  
HETATM   39  H6  UNL     1       1.192   0.574   0.363  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.471   2.204   1.429  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.048   0.892   0.512  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.049  -1.950  -1.032  1.00  0.00           H  
HETATM   43  H10 UNL     1       5.141  -3.747  -2.169  1.00  0.00           H  
HETATM   44  H11 UNL     1       7.596  -3.848  -2.384  1.00  0.00           H  
HETATM   45  H12 UNL     1       8.981  -2.025  -1.389  1.00  0.00           H  
HETATM   46  H13 UNL     1       7.886  -0.180  -0.227  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.922   4.510   3.294  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.210   1.139   2.890  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.369   0.210   3.303  1.00  0.00           H  
HETATM   50  H17 UNL     1      -7.745  -1.676   0.675  1.00  0.00           H  
HETATM   51  H18 UNL     1      -7.300  -0.716  -1.984  1.00  0.00           H  
HETATM   52  H19 UNL     1      -6.326  -2.246  -1.790  1.00  0.00           H  
HETATM   53  H20 UNL     1      -8.102  -2.253  -1.605  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.977  -0.646  -1.409  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   33
CONECT    4    5    5    6
CONECT    6    7   25   25
CONECT    7    8    8   23
CONECT    8    9   39
CONECT    9   10   20   20
CONECT   10   11   40
CONECT   11   12   12   13
CONECT   13   14   41
CONECT   14   15   15   19
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   46
CONECT   20   21   22
CONECT   22   23   23   47
CONECT   23   24
CONECT   25   26   48
CONECT   26   27   27   33
CONECT   27   28   49
CONECT   28   29   29
CONECT   29   30   32
CONECT   30   31   50
CONECT   31   51   52   53
CONECT   32   33   33   54
END

HMDB0304864
     RDKit          3D
Ripretinib
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.3699   -1.1195   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.2447   -2.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.4846   -0.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.0569   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    1.3661   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    1.3145    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    1.9194    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    1.4258    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    2.0252    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    1.6181    1.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834    0.4454    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -0.3290   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522    0.1648    0.1407 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9106   -0.9198   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -1.9179   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -2.9792   -1.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237   -3.0186   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039   -2.0217   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023   -0.9919   -0.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    3.1610    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957    3.7599    2.7443 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    3.6354    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291    3.0215    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.7075    2.6763 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    0.9677    1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    0.3862    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    0.0183    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6326   -0.5533    1.7987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217   -0.7992    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0040   -1.4049    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2048   -1.6562   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -0.4302   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.1554    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -1.6027   -1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -1.7305   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340   -1.0844   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    0.9712   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655    0.4692   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    0.5741    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    2.2037    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.8920    0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -1.9505   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415   -3.7473   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -3.8475   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9807   -2.0251   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8859   -0.1799   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    4.5098    3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    1.1386    2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688    0.2099    3.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7453   -1.6762    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2999   -0.7165   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258   -2.2456   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1023   -2.2531   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9767   -0.6460   -1.4090 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  2  0
 33  3  1  0
 23  7  1  0
 33 26  1  0
 19 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 25 48  1  0
 27 49  1  0
 30 50  1  0
 31 51  1  0
 31 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{4-bromo-5-[1-ethyl-7-(methylimino)-2-oxo-1,2,6,7-tetrahydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-n'-phenylcarbamimidate	HMDB
1-(4-Bromo-5-(1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl)-2-fluorophenyl)-3-phenylurea	HMDB

Chemical Formula

C₂₄H₂₁BrFN₅O₂

Average Molecular Weight

510.367

Monoisotopic Molecular Weight

509.086266

IUPAC Name

3-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,2-dihydro-1,6-naphthyridin-3-yl]-2-fluorophenyl}-1-phenylurea

Traditional Name

3-{4-bromo-5-[1-ethyl-7-(methylamino)-2-oxo-1,6-naphthyridin-3-yl]-2-fluorophenyl}-1-phenylurea

CAS Registry Number

Not Available

SMILES

CCN1C(=O)C(=CC2=C1C=C(NC)N=C2)C1=C(Br)C=C(F)C(NC(=O)NC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C24H21BrFN5O2/c1-3-31-21-12-22(27-2)28-13-14(21)9-17(23(31)32)16-10-20(19(26)11-18(16)25)30-24(33)29-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,27,28)(H2,29,30,33)

InChI Key

CEFJVGZHQAGLHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
N-phenylurea
Naphthyridine
Aminopyridine
Bromobenzene
Fluorobenzene
Halobenzene
Pyridinone
Aryl bromide
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Imidolactam
Benzenoid
Heteroaromatic compound
Lactam
Urea
Azacycle
Organobromide
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Amine
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304864)

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	4.3	ALOGPS
logP	4.39	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.34	ChemAxon
pKa (Strongest Basic)	5.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.78 m³·mol⁻¹	ChemAxon
Polarizability	47.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	215.309	32859911
AllCCS	[M+H-H2O]+	213.193	32859911
AllCCS	[M+Na]+	217.799	32859911
AllCCS	[M+NH4]+	217.247	32859911
AllCCS	[M-H]-	202.046	32859911
AllCCS	[M+Na-2H]-	202.258	32859911
AllCCS	[M+HCOO]-	202.654	32859911
DeepCCS	[M+H]+	199.523	30932474
DeepCCS	[M-H]-	197.127	30932474
DeepCCS	[M-2H]-	230.01	30932474
DeepCCS	[M+Na]+	205.435	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.4785 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1580.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	92.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	333.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	604.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	828.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	393.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1729.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	511.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	125.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	213.8 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ripretinib,1TMS,isomer #1	CCN1C(=O)C(C2=CC(NC(=O)NC3=CC=CC=C3)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	4174.6	Semi standard non polar	33892256
Ripretinib,1TMS,isomer #1	CCN1C(=O)C(C2=CC(NC(=O)NC3=CC=CC=C3)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	3782.7	Standard non polar	33892256
Ripretinib,1TMS,isomer #1	CCN1C(=O)C(C2=CC(NC(=O)NC3=CC=CC=C3)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	5315.4	Standard polar	33892256
Ripretinib,1TMS,isomer #2	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	4018.7	Semi standard non polar	33892256
Ripretinib,1TMS,isomer #2	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	3864.4	Standard non polar	33892256
Ripretinib,1TMS,isomer #2	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	5408.1	Standard polar	33892256
Ripretinib,1TMS,isomer #3	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	3940.8	Semi standard non polar	33892256
Ripretinib,1TMS,isomer #3	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	3662.1	Standard non polar	33892256
Ripretinib,1TMS,isomer #3	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	5302.1	Standard polar	33892256
Ripretinib,2TMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	3928.1	Semi standard non polar	33892256
Ripretinib,2TMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	3826.9	Standard non polar	33892256
Ripretinib,2TMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	4922.0	Standard polar	33892256
Ripretinib,2TMS,isomer #2	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	3833.6	Semi standard non polar	33892256
Ripretinib,2TMS,isomer #2	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	3620.0	Standard non polar	33892256
Ripretinib,2TMS,isomer #2	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	4840.1	Standard polar	33892256
Ripretinib,2TMS,isomer #3	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	3805.4	Semi standard non polar	33892256
Ripretinib,2TMS,isomer #3	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	3735.2	Standard non polar	33892256
Ripretinib,2TMS,isomer #3	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	4849.8	Standard polar	33892256
Ripretinib,3TMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	3776.0	Semi standard non polar	33892256
Ripretinib,3TMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	3728.3	Standard non polar	33892256
Ripretinib,3TMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C)[Si](C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C)C=C21	4472.9	Standard polar	33892256
Ripretinib,1TBDMS,isomer #1	CCN1C(=O)C(C2=CC(NC(=O)NC3=CC=CC=C3)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	4348.8	Semi standard non polar	33892256
Ripretinib,1TBDMS,isomer #1	CCN1C(=O)C(C2=CC(NC(=O)NC3=CC=CC=C3)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	3943.0	Standard non polar	33892256
Ripretinib,1TBDMS,isomer #1	CCN1C(=O)C(C2=CC(NC(=O)NC3=CC=CC=C3)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	5342.1	Standard polar	33892256
Ripretinib,1TBDMS,isomer #2	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	4245.8	Semi standard non polar	33892256
Ripretinib,1TBDMS,isomer #2	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	4053.5	Standard non polar	33892256
Ripretinib,1TBDMS,isomer #2	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	5363.2	Standard polar	33892256
Ripretinib,1TBDMS,isomer #3	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	4133.7	Semi standard non polar	33892256
Ripretinib,1TBDMS,isomer #3	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	3845.6	Standard non polar	33892256
Ripretinib,1TBDMS,isomer #3	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	5277.6	Standard polar	33892256
Ripretinib,2TBDMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	4295.7	Semi standard non polar	33892256
Ripretinib,2TBDMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	4197.3	Standard non polar	33892256
Ripretinib,2TBDMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)NC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	4966.4	Standard polar	33892256
Ripretinib,2TBDMS,isomer #2	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	4195.3	Semi standard non polar	33892256
Ripretinib,2TBDMS,isomer #2	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	4021.4	Standard non polar	33892256
Ripretinib,2TBDMS,isomer #2	CCN1C(=O)C(C2=CC(NC(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	4902.1	Standard polar	33892256
Ripretinib,2TBDMS,isomer #3	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	4168.4	Semi standard non polar	33892256
Ripretinib,2TBDMS,isomer #3	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	4134.0	Standard non polar	33892256
Ripretinib,2TBDMS,isomer #3	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(NC)C=C21	4901.7	Standard polar	33892256
Ripretinib,3TBDMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	4310.1	Semi standard non polar	33892256
Ripretinib,3TBDMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	4254.3	Standard non polar	33892256
Ripretinib,3TBDMS,isomer #1	CCN1C(=O)C(C2=CC(N(C(=O)N(C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(F)C=C2Br)=CC2=CN=C(N(C)[Si](C)(C)C(C)(C)C)C=C21	4626.8	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 - Ripretinib 10V, Positive-QTOF	splash10-03di-0000090000-c24a9f71d5e5824834d6	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ripretinib 20V, Positive-QTOF	splash10-01ox-4109270000-29c6a39ec8e4a41d9bb1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ripretinib 40V, Positive-QTOF	splash10-00kf-9101500000-f2ac0fd6859717c98cf4	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ripretinib 10V, Negative-QTOF	splash10-0a4l-8104690000-dc36c57b3422cd68983f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ripretinib 20V, Negative-QTOF	splash10-01ox-6009100000-f6b1bbc21ba590627b27	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ripretinib 40V, Negative-QTOF	splash10-0006-9007300000-4a1945bea8f9680070db	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

67886378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ripretinib

METLIN ID

Not Available

PubChem Compound

71584930

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 Ripretinib (HMDB0304864)

MOL for HMDB0304864 (Ripretinib)

3D MOL for HMDB0304864 (Ripretinib)

3D SDF for HMDB0304864 (Ripretinib)

3D-SDF for HMDB0304864 (Ripretinib)

PDB for HMDB0304864 (Ripretinib)

3D PDB for HMDB0304864 (Ripretinib)

SMILES for HMDB0304864 (Ripretinib)

INCHI for HMDB0304864 (Ripretinib)

Structure for HMDB0304864 (Ripretinib)

3D Structure for HMDB0304864 (Ripretinib)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra