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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:33:59 UTC

Update Date

2021-09-26 23:02:03 UTC

HMDB ID

HMDB0250534

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Crenolanib

Description

Crenolanib belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Furthermore, PDGFB translocation to the COL1A1 gene locus has been identified to be responsible for dermatofibrosarcoma protuberans (DFSP). Crenolanib is a very strong basic compound (based on its pKa). Evaluation of the antitumor activity of crenolanib in a genetically engineered BSG DIPG mouse model showed that it is highly selective for PDGFRβ with an IC50 of 10 nM when measured by BrdU assay and 1.25 uM by MTT assay. Human bone marrow progenitor cell growth assays showed that crenolanib has modest effects on GM-CSF and BFUE driven colony formation at the IC50 concentration of 20 nM.Phase I single-agent and Phase Ib combination studies have investigated the clinical pharmacology of crenolanib in patients with cancer. MTT assay measurements of crenolanib cytotoxicity evaluated in the FLT3-ITD expressing cell lines Molm14 and MV411, showed that crenolanib is toxic at IC50 concentrations of 7 nM and 8 nM, respectively. This compound has been identified in human blood as reported by (PMID: 31557052 ). Crenolanib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Crenolanib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652310201622522D          

 33 38  0  0  0  0            999 V2000
   -4.3621   -0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -1.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0  0  0  0
M  END

HMDB0250534
     RDKit          3D
Crenolanib
 62 67  0  0  0  0  0  0  0  0999 V2000
    5.9962   -0.3119   -2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901    0.1748   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    1.1966   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    0.8267   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.4501    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.1390    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.2450    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.3540    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981   -0.0546   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    0.3379   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -0.2394   -1.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.6313   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.7079   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -1.0882    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -2.0607    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -2.4515    2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.8416    2.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -2.1623    3.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011   -1.5252    3.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.5534    2.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -0.2082    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    0.7692    1.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    1.9840    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1641    1.2426   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652310201622522D          

 33 38  0  0  0  0            999 V2000
   -4.3621   -0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121   -1.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -0.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0250534

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(COC2=CC=C3N(C=NC3=C2)C2=CC=C3C=CC=C(N4CCC(N)CC4)C3=N2)COC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3

> <INCHI_KEY>
DYNHJHQFHQTFTP-UHFFFAOYSA-N

> <FORMULA>
C26H29N5O2

> <MOLECULAR_WEIGHT>
443.551

> <EXACT_MASS>
443.232125194

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.857749137299606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{5-[(3-methyloxetan-3-yl)methoxy]-1H-1,3-benzodiazol-1-yl}quinolin-8-yl)piperidin-4-amine

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.277266372666668

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.02850854999577

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
138.6521

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crenolanib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250534
     RDKit          3D
Crenolanib
 62 67  0  0  0  0  0  0  0  0999 V2000
    5.9962   -0.3119   -2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901    0.1748   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    1.1966   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    0.8267   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.4501    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.1390    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.2450    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.3540    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981   -0.0546   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    0.3379   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -0.2394   -1.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.6313   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.7079   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -1.0882    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -2.0607    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -2.4515    2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.8416    2.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -2.1623    3.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011   -1.5252    3.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.5534    2.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -0.2082    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    0.7692    1.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    1.9840    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    2.4426   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    1.2426   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.6680   -2.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    0.2182   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    0.5599    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.8610    2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.5147    1.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2607    0.4527   -1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520   -0.2689   -0.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572   -0.9746   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    0.5924   -3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.7889   -3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -1.0142   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374    1.4439    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1759   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.2274    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -0.4874    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.5765   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -0.8509   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -2.5206    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -3.2100    3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -2.9375    4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926   -1.8167    4.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460   -0.0832    3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.8670    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    2.7790    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    2.9727   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    3.1257   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    0.7719   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870    1.9582   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.8278   -3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    0.1840   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672   -0.8010   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -0.2810    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4860    1.4557    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423   -0.0768   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4864    1.5198   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679   -1.8937   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603   -1.1239    0.2127 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 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
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 21 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33  2  1  0
 10  5  1  0
 30 14  1  0
 13  8  1  0
 29 17  1  0
 28 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 33 61  1  0
 33 62  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      -8.143  -0.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.463  -2.317   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.783  -3.824   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.289  -3.503   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.969  -1.997   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.956  -2.638   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.926  -1.493   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.420  -1.813   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.389  -0.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.883  -0.989   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.407  -2.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.437  -3.598   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.944  -3.278   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.667  -4.932   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.161  -4.612   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5    6                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    2                                                       
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25   17                                                       
CONECT   27   24   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0250534
HETATM    1  C1  UNL     1       5.996  -0.312  -2.698  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.790   0.175  -1.546  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.178   1.197  -0.621  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.082   0.827  -0.005  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.811   0.450   0.026  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.174   0.139   1.245  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.869  -0.245   1.280  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.095  -0.354   0.146  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.698  -0.055  -1.051  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.023   0.338  -1.109  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.733  -0.239  -1.988  1.00  0.00           N  
HETATM   12  C10 UNL     1      -0.389  -0.631  -1.364  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.183  -0.708  -0.036  1.00  0.00           N  
HETATM   14  C11 UNL     1      -1.126  -1.088   0.985  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.805  -2.061   1.908  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.690  -2.451   2.905  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.927  -1.842   2.964  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.872  -2.162   3.917  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.101  -1.525   3.940  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.370  -0.553   2.985  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.448  -0.208   2.018  1.00  0.00           C  
HETATM   22  N3  UNL     1      -4.712   0.769   1.054  1.00  0.00           N  
HETATM   23  C19 UNL     1      -3.959   1.984   0.857  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.243   2.443  -0.571  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.164   1.243  -1.472  1.00  0.00           C  
HETATM   26  N4  UNL     1      -4.328   1.668  -2.862  1.00  0.00           N  
HETATM   27  C22 UNL     1      -5.228   0.218  -1.203  1.00  0.00           C  
HETATM   28  C23 UNL     1      -5.849   0.560   0.155  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.234  -0.861   2.023  1.00  0.00           C  
HETATM   30  N5  UNL     1      -2.340  -0.515   1.072  1.00  0.00           N  
HETATM   31  C25 UNL     1       8.261   0.453  -1.861  1.00  0.00           C  
HETATM   32  O2  UNL     1       8.652  -0.269  -0.721  1.00  0.00           O  
HETATM   33  C26 UNL     1       7.457  -0.975  -0.766  1.00  0.00           C  
HETATM   34  H1  UNL     1       5.534   0.592  -3.187  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.648  -0.789  -3.492  1.00  0.00           H  
HETATM   36  H3  UNL     1       5.224  -1.014  -2.366  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.037   1.444   0.117  1.00  0.00           H  
HETATM   38  H5  UNL     1       6.062   2.176  -1.205  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.788   0.227   2.125  1.00  0.00           H  
HETATM   40  H7  UNL     1       1.371  -0.487   2.221  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.430   0.576  -2.098  1.00  0.00           H  
HETATM   42  H9  UNL     1      -1.322  -0.851  -1.872  1.00  0.00           H  
HETATM   43  H10 UNL     1       0.149  -2.521   1.850  1.00  0.00           H  
HETATM   44  H11 UNL     1      -1.454  -3.210   3.634  1.00  0.00           H  
HETATM   45  H12 UNL     1      -3.617  -2.937   4.653  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.793  -1.817   4.703  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.346  -0.083   3.045  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.879   1.867   0.939  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.264   2.779   1.587  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.213   2.973  -0.643  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.424   3.126  -0.856  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.172   0.772  -1.316  1.00  0.00           H  
HETATM   53  H20 UNL     1      -5.287   1.958  -3.069  1.00  0.00           H  
HETATM   54  H21 UNL     1      -4.033   0.828  -3.434  1.00  0.00           H  
HETATM   55  H22 UNL     1      -6.018   0.184  -1.985  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.767  -0.801  -1.052  1.00  0.00           H  
HETATM   57  H24 UNL     1      -6.478  -0.281   0.469  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.486   1.456   0.092  1.00  0.00           H  
HETATM   59  H26 UNL     1       8.542  -0.077  -2.799  1.00  0.00           H  
HETATM   60  H27 UNL     1       8.486   1.520  -1.809  1.00  0.00           H  
HETATM   61  H28 UNL     1       7.468  -1.894  -1.391  1.00  0.00           H  
HETATM   62  H29 UNL     1       6.960  -1.124   0.213  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   31   33
CONECT    3    4   37   38
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   39
CONECT    7    8    8   40
CONECT    8    9   13
CONECT    9   10   10   11
CONECT   10   41
CONECT   11   12   12
CONECT   12   13   42
CONECT   13   14
CONECT   14   15   15   30
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   29
CONECT   18   19   19   45
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   29
CONECT   22   23   28
CONECT   23   24   48   49
CONECT   24   25   50   51
CONECT   25   26   27   52
CONECT   26   53   54
CONECT   27   28   55   56
CONECT   28   57   58
CONECT   29   30   30
CONECT   31   32   59   60
CONECT   32   33
CONECT   33   61   62
END

HMDB0250534
     RDKit          3D
Crenolanib
 62 67  0  0  0  0  0  0  0  0999 V2000
    5.9962   -0.3119   -2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901    0.1748   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    1.1966   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820    0.8267   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112    0.4501    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.1390    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8694   -0.2450    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0951   -0.3540    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6981   -0.0546   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    0.3379   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   -0.2394   -1.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3893   -0.6313   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.7079   -0.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -1.0882    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -2.0607    1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -2.4515    2.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -1.8416    2.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -2.1623    3.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1011   -1.5252    3.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702   -0.5534    2.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4477   -0.2082    2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    0.7692    1.0542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    1.9840    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2433    2.4426   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641    1.2426   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    1.6680   -2.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    0.2182   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    0.5599    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.8610    2.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3396   -0.5147    1.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2607    0.4527   -1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520   -0.2689   -0.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4572   -0.9746   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    0.5924   -3.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -0.7889   -3.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236   -1.0142   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0374    1.4439    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1759   -1.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.2274    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -0.4874    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.5765   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3216   -0.8509   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -2.5206    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -3.2100    3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6170   -2.9375    4.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926   -1.8167    4.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460   -0.0832    3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792    1.8670    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644    2.7790    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    2.9727   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    3.1257   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    0.7719   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2870    1.9582   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.8278   -3.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    0.1840   -1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7672   -0.8010   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4776   -0.2810    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4860    1.4557    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423   -0.0768   -2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4864    1.5198   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679   -1.8937   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603   -1.1239    0.2127 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 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
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 21 29  1  0
 29 30  2  0
  2 31  1  0
 31 32  1  0
 32 33  1  0
 33  2  1  0
 10  5  1  0
 30 14  1  0
 13  8  1  0
 29 17  1  0
 28 22  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  6 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 33 61  1  0
 33 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CP-868596CRENOLANIB	ChEMBL

Chemical Formula

C₂₆H₂₉N₅O₂

Average Molecular Weight

443.551

Monoisotopic Molecular Weight

443.232125194

IUPAC Name

1-(2-{5-[(3-methyloxetan-3-yl)methoxy]-1H-1,3-benzodiazol-1-yl}quinolin-8-yl)piperidin-4-amine

Traditional Name

crenolanib

CAS Registry Number

Not Available

SMILES

CC1(COC2=CC=C3N(C=NC3=C2)C2=CC=C3C=CC=C(N4CCC(N)CC4)C3=N2)COC1

InChI Identifier

InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3

InChI Key

DYNHJHQFHQTFTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Benzimidazole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Phenol ether
Alkyl aryl ether
4-aminopiperidine
Benzenoid
Pyridine
N-substituted imidazole
Piperidine
Heteroaromatic compound
Azole
Imidazole
Tertiary amine
Oxetane
Ether
Dialkyl ether
Azacycle
Oxacycle
Organonitrogen compound
Primary amine
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0250534)

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	4.06	ALOGPS
logP	3.28	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	10.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.65 m³·mol⁻¹	ChemAxon
Polarizability	49.86 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M+H]+	210.942	30932474
DeepCCS	[M-H]-	208.585	30932474
DeepCCS	[M-2H]-	241.754	30932474
DeepCCS	[M+Na]+	217.036	30932474
AllCCS	[M+H]+	208.9	32859911
AllCCS	[M+H-H2O]+	206.8	32859911
AllCCS	[M+NH4]+	210.7	32859911
AllCCS	[M+Na]+	211.3	32859911
AllCCS	[M-H]-	202.4	32859911
AllCCS	[M+Na-2H]-	203.0	32859911
AllCCS	[M+HCOO]-	203.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.4031 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.29 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1863.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	214.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	126.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	467.1 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	384.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	483.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	924.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	346.9 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	934.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	347.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	485.4 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	9.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Crenolanib	CC1(COC2=CC=C3N(C=NC3=C2)C2=CC=C3C=CC=C(N4CCC(N)CC4)C3=N2)COC1	4668.6	Standard polar	33892256
Crenolanib	CC1(COC2=CC=C3N(C=NC3=C2)C2=CC=C3C=CC=C(N4CCC(N)CC4)C3=N2)COC1	3868.4	Standard non polar	33892256
Crenolanib	CC1(COC2=CC=C3N(C=NC3=C2)C2=CC=C3C=CC=C(N4CCC(N)CC4)C3=N2)COC1	4386.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Crenolanib,1TMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N[Si](C)(C)C)CC4)C3=N2)COC1	4303.6	Semi standard non polar	33892256
Crenolanib,1TMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N[Si](C)(C)C)CC4)C3=N2)COC1	4102.7	Standard non polar	33892256
Crenolanib,1TMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N[Si](C)(C)C)CC4)C3=N2)COC1	5459.5	Standard polar	33892256
Crenolanib,2TMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N([Si](C)(C)C)[Si](C)(C)C)CC4)C3=N2)COC1	4283.2	Semi standard non polar	33892256
Crenolanib,2TMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N([Si](C)(C)C)[Si](C)(C)C)CC4)C3=N2)COC1	4213.8	Standard non polar	33892256
Crenolanib,2TMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N([Si](C)(C)C)[Si](C)(C)C)CC4)C3=N2)COC1	5320.3	Standard polar	33892256
Crenolanib,1TBDMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N[Si](C)(C)C(C)(C)C)CC4)C3=N2)COC1	4547.3	Semi standard non polar	33892256
Crenolanib,1TBDMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N[Si](C)(C)C(C)(C)C)CC4)C3=N2)COC1	4315.2	Standard non polar	33892256
Crenolanib,1TBDMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N[Si](C)(C)C(C)(C)C)CC4)C3=N2)COC1	5437.5	Standard polar	33892256
Crenolanib,2TBDMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC4)C3=N2)COC1	4666.7	Semi standard non polar	33892256
Crenolanib,2TBDMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC4)C3=N2)COC1	4607.7	Standard non polar	33892256
Crenolanib,2TBDMS,isomer #1	CC1(COC2=CC=C3C(=C2)N=CN3C2=CC=C3C=CC=C(N4CCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC4)C3=N2)COC1	5232.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Crenolanib GC-MS (Non-derivatized) - 70eV, Positive	splash10-02vi-3126900000-b50818b4b52397a74c87	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Crenolanib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 10V, Positive-QTOF	splash10-002f-0000900000-329a9824d37d49323ada	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 20V, Positive-QTOF	splash10-00mo-0143900000-9fb6ff3a83b271b12de6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 40V, Positive-QTOF	splash10-014i-7976000000-6131fb8f0d144f1b0248	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 10V, Negative-QTOF	splash10-0006-1000900000-280fdf7531a2c9be5a8b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 20V, Negative-QTOF	splash10-00kf-4252900000-f8b8f3d59bede5ca0750	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 40V, Negative-QTOF	splash10-00sr-4944000000-6eb07e180a53b14bbf84	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 10V, Positive-QTOF	splash10-0006-0000900000-884097a485a339237485	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 20V, Positive-QTOF	splash10-0ikc-0002900000-7b5b9d93fbce58f96ab1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 40V, Positive-QTOF	splash10-0a4i-9125500000-4d760e8506f572590566	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 10V, Negative-QTOF	splash10-0006-0000900000-589795cbd2642e93195f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 20V, Negative-QTOF	splash10-0006-0002900000-e73079defc1a969c0148	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Crenolanib 40V, Negative-QTOF	splash10-01t9-0009500000-cb6b3789f1afa069e726	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11832

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Crenolanib

METLIN ID

Not Available

PubChem Compound

10366136

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Crenolanib (HMDB0250534)

MOL for HMDB0250534 (Crenolanib)

3D MOL for HMDB0250534 (Crenolanib)

3D SDF for HMDB0250534 (Crenolanib)

3D-SDF for HMDB0250534 (Crenolanib)

PDB for HMDB0250534 (Crenolanib)

3D PDB for HMDB0250534 (Crenolanib)

SMILES for HMDB0250534 (Crenolanib)

INCHI for HMDB0250534 (Crenolanib)

Structure for HMDB0250534 (Crenolanib)

3D Structure for HMDB0250534 (Crenolanib)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra