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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:49:13 UTC

Update Date

2021-09-26 23:02:20 UTC

HMDB ID

HMDB0250717

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Momelotinib

Description

Momelotinib, also known as CYT-387, belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Momelotinib is a moderately basic compound (based on its pKa). Additional potential treatment indications for momelotinib include other myeloproliferative neoplasms, cancer (solid and liquid tumors) and inflammatory conditions. As of 2011, momelotinib is being developed as a drug for myelofibrosis and currently undergoes Phase I/II clinical trials. Momelotinib (INN, formerly GS-0387, CYT-387) is an inhibitor of Janus kinases JAK1 and JAK2, acting as an ATP competitor with IC50 values of 11 and 18 nM, respectively. The drug was originally discovered by Australian drug discovery company Cytopia, then developed by YM BioSciences Inc (since acquired by Gilead Sciences as of 2013). The inhibitor is significantly less active towards other kinases, including JAK3 (IC50 0.16 μM). As of 2016, momelotinib is being investigated for primary myelofibrosis or post-polycythemia vera or post-essential thrombocythemia myelofibrosis (post-PV/ET MF), as well as a treatment for relapsed or refractory metastatic pancreatic ductal adenocarcinoma (in combination with capecitabine and oxaliplatin). This compound has been identified in human blood as reported by (PMID: 31557052 ). Momelotinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Momelotinib 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

  Mrv1652310201622462D          

 31 34  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    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   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END

HMDB0250717
     RDKit          3D
Momelotinib
 53 56  0  0  0  0  0  0  0  0999 V2000
   10.1091   -4.6949   -0.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7603   -4.0353    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061   -3.2000    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647   -2.7142    1.6075 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -1.8849    2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790   -1.5714    3.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -1.3777    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -1.6227    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -1.1331    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.3578    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.1481    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    0.9080    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.3878    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.0876    1.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.3569    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.0240   -0.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.4401   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -0.1977   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    0.1465   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    1.1359   -2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    1.4369   -2.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238    2.6273   -2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6534    2.1874   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9674    0.8709   -1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8391    0.6723   -3.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612    0.5576   -3.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.7699   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    1.4101   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -0.1109    0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -0.1247    3.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.6178    3.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -3.7748    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134   -2.3214    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919   -2.9950    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -2.2205    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -1.3436    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    1.1716    3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    1.9857    3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.5711   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.9796   -2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -0.3643   -3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7338    3.1227   -3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342    3.3301   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4984    2.2877   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5317    2.8190   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2831    1.5334   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3372   -0.2677   -3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263   -0.4714   -3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706    0.9502   -4.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    2.5572   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    1.9515    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    0.4682    3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629   -0.3921    4.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 15 29  2  0
 10 30  1  0
 30 31  2  0
 31  7  1  0
 29 11  1  0
 28 17  1  0
 26 21  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
M  END

  Mrv1652310201622462D          

 31 34  0  0  0  0            999 V2000
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    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   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250717

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NCC#N)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)

> <INCHI_KEY>
ZVHNDZWQTBEVRY-UHFFFAOYSA-N

> <FORMULA>
C23H22N6O2

> <MOLECULAR_WEIGHT>
414.469

> <EXACT_MASS>
414.180423972

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22815239475054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.7013148830000007

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.780543351274027

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.019202178665537

> <JCHEM_PKA_STRONGEST_BASIC>
2.6212381541919503

> <JCHEM_POLAR_SURFACE_AREA>
103.16999999999999

> <JCHEM_REFRACTIVITY>
118.46079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250717
     RDKit          3D
Momelotinib
 53 56  0  0  0  0  0  0  0  0999 V2000
   10.1091   -4.6949   -0.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7603   -4.0353    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061   -3.2000    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647   -2.7142    1.6075 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -1.8849    2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790   -1.5714    3.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -1.3777    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -1.6227    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -1.1331    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.3578    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.1481    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    0.9080    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.3878    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.0876    1.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.3569    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.0240   -0.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.4401   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -0.1977   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    0.1465   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    1.1359   -2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    1.4369   -2.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238    2.6273   -2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6534    2.1874   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9674    0.8709   -1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8391    0.6723   -3.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612    0.5576   -3.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.7699   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    1.4101   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -0.1109    0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -0.1247    3.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.6178    3.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -3.7748    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134   -2.3214    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919   -2.9950    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -2.2205    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -1.3436    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    1.1716    3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    1.9857    3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.5711   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.9796   -2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -0.3643   -3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7338    3.1227   -3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342    3.3301   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4984    2.2877   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5317    2.8190   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2831    1.5334   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3372   -0.2677   -3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263   -0.4714   -3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706    0.9502   -4.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    2.5572   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    1.9515    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    0.4682    3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629   -0.3921    4.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 15 29  2  0
 10 30  1  0
 30 31  2  0
 31  7  1  0
 29 11  1  0
 28 17  1  0
 26 21  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  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       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       0.000 -16.940   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       2.667 -20.020   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    3   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0250717
HETATM    1  N1  UNL     1      10.109  -4.695  -0.142  1.00  0.00           N  
HETATM    2  C1  UNL     1       9.760  -4.035   0.753  1.00  0.00           C  
HETATM    3  C2  UNL     1       9.306  -3.200   1.858  1.00  0.00           C  
HETATM    4  N2  UNL     1       7.965  -2.714   1.608  1.00  0.00           N  
HETATM    5  C3  UNL     1       7.276  -1.885   2.510  1.00  0.00           C  
HETATM    6  O1  UNL     1       7.879  -1.571   3.572  1.00  0.00           O  
HETATM    7  C4  UNL     1       5.937  -1.378   2.296  1.00  0.00           C  
HETATM    8  C5  UNL     1       5.222  -1.623   1.143  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.945  -1.133   0.949  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.327  -0.358   1.936  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.982   0.148   1.705  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.325   0.908   2.642  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.033   1.388   2.408  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.552   1.088   1.244  1.00  0.00           N  
HETATM   15  C11 UNL     1       0.054   0.357   0.319  1.00  0.00           C  
HETATM   16  N4  UNL     1      -0.528   0.024  -0.913  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.817   0.440  -1.300  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.376  -0.198  -2.411  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.622   0.147  -2.874  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.397   1.136  -2.279  1.00  0.00           C  
HETATM   21  N5  UNL     1      -5.672   1.437  -2.785  1.00  0.00           N  
HETATM   22  C16 UNL     1      -6.424   2.627  -2.408  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.653   2.187  -1.667  1.00  0.00           C  
HETATM   24  O2  UNL     1      -7.967   0.871  -1.968  1.00  0.00           O  
HETATM   25  C18 UNL     1      -7.839   0.672  -3.347  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.361   0.558  -3.728  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.861   1.770  -1.190  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.585   1.410  -0.724  1.00  0.00           C  
HETATM   29  N6  UNL     1       1.329  -0.111   0.561  1.00  0.00           N  
HETATM   30  C22 UNL     1       4.052  -0.125   3.075  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.344  -0.618   3.276  1.00  0.00           C  
HETATM   32  H1  UNL     1       9.347  -3.775   2.821  1.00  0.00           H  
HETATM   33  H2  UNL     1      10.013  -2.321   1.890  1.00  0.00           H  
HETATM   34  H3  UNL     1       7.492  -2.995   0.723  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.657  -2.220   0.343  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.406  -1.344   0.028  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.747   1.172   3.576  1.00  0.00           H  
HETATM   38  H7  UNL     1      -0.512   1.986   3.118  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.063  -0.571  -1.562  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.801  -0.980  -2.904  1.00  0.00           H  
HETATM   41  H10 UNL     1      -4.029  -0.364  -3.743  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.734   3.123  -3.373  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.834   3.330  -1.815  1.00  0.00           H  
HETATM   44  H13 UNL     1      -7.498   2.288  -0.559  1.00  0.00           H  
HETATM   45  H14 UNL     1      -8.532   2.819  -1.989  1.00  0.00           H  
HETATM   46  H15 UNL     1      -8.283   1.533  -3.869  1.00  0.00           H  
HETATM   47  H16 UNL     1      -8.337  -0.268  -3.632  1.00  0.00           H  
HETATM   48  H17 UNL     1      -6.026  -0.471  -3.613  1.00  0.00           H  
HETATM   49  H18 UNL     1      -6.171   0.950  -4.737  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.405   2.557  -0.661  1.00  0.00           H  
HETATM   51  H20 UNL     1      -2.219   1.951   0.126  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.604   0.468   3.853  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.863  -0.392   4.210  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   32   33
CONECT    4    5   34
CONECT    5    6    6    7
CONECT    7    8    8   31
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   30
CONECT   11   12   12   29
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15
CONECT   15   16   29   29
CONECT   16   17   39
CONECT   17   18   18   28
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   27
CONECT   21   22   26
CONECT   22   23   42   43
CONECT   23   24   44   45
CONECT   24   25
CONECT   25   26   46   47
CONECT   26   48   49
CONECT   27   28   28   50
CONECT   28   51
CONECT   30   31   31   52
CONECT   31   53
END

HMDB0250717
     RDKit          3D
Momelotinib
 53 56  0  0  0  0  0  0  0  0999 V2000
   10.1091   -4.6949   -0.1418 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7603   -4.0353    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061   -3.2000    1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9647   -2.7142    1.6075 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -1.8849    2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8790   -1.5714    3.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -1.3777    2.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -1.6227    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -1.1331    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -0.3578    1.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.1481    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246    0.9080    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    1.3878    2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.0876    1.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    0.3569    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    0.0240   -0.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172    0.4401   -1.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -0.1977   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    0.1465   -2.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    1.1359   -2.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    1.4369   -2.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238    2.6273   -2.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6534    2.1874   -1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9674    0.8709   -1.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8391    0.6723   -3.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612    0.5576   -3.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.7699   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    1.4101   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -0.1109    0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519   -0.1247    3.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.6178    3.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3473   -3.7748    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134   -2.3214    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919   -2.9950    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569   -2.2205    0.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -1.3436    0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    1.1716    3.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    1.9857    3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.5711   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -0.9796   -2.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -0.3643   -3.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7338    3.1227   -3.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8342    3.3301   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4984    2.2877   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5317    2.8190   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2831    1.5334   -3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3372   -0.2677   -3.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263   -0.4714   -3.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1706    0.9502   -4.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    2.5572   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    1.9515    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038    0.4682    3.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8629   -0.3921    4.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  1  0
 27 28  2  0
 15 29  2  0
 10 30  1  0
 30 31  2  0
 31  7  1  0
 29 11  1  0
 28 17  1  0
 26 21  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(Cyanomethyl)-4-(2-((4-(4-morpholinyl)phenyl)amino)-4-pyrimidinyl)benzamide	MeSH
CYT-387	MeSH
CYT 387	MeSH
CYT-11387cyt-387GS-0387momelotinib	ChEMBL
Momelotinib	MeSH

Chemical Formula

C₂₃H₂₂N₆O₂

Average Molecular Weight

414.469

Monoisotopic Molecular Weight

414.180423972

IUPAC Name

N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

Traditional Name

N-(cyanomethyl)-4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

CAS Registry Number

Not Available

SMILES

O=C(NCC#N)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1

InChI Identifier

InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)

InChI Key

ZVHNDZWQTBEVRY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

Phenylmorpholine
4-phenylpyrimidine
5-phenylpyrimidine
Benzamide
Benzoic acid or derivatives
Benzoyl
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Aminopyrimidine
Benzenoid
Morpholine
Monocyclic benzene moiety
Oxazinane
Heteroaromatic compound
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Oxacycle
Nitrile
Carbonitrile
Secondary amine
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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: HMDB0250717)

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	2.96	ALOGPS
logP	2.7	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	2.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.46 m³·mol⁻¹	ChemAxon
Polarizability	44.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	195.978	30932474
DeepCCS	[M-H]-	193.62	30932474
DeepCCS	[M-2H]-	227.952	30932474
DeepCCS	[M+Na]+	203.127	30932474
AllCCS	[M+H]+	199.8	32859911
AllCCS	[M+H-H2O]+	197.4	32859911
AllCCS	[M+NH4]+	202.0	32859911
AllCCS	[M+Na]+	202.6	32859911
AllCCS	[M-H]-	197.8	32859911
AllCCS	[M+Na-2H]-	198.0	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Momelotinib	O=C(NCC#N)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1	4787.0	Standard polar	33892256
Momelotinib	O=C(NCC#N)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1	4133.0	Standard non polar	33892256
Momelotinib	O=C(NCC#N)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1	4652.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Momelotinib,1TMS,isomer #1	C[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(NC3=CC=C(N4CCOCC4)C=C3)=N2)C=C1	4314.7	Semi standard non polar	33892256
Momelotinib,1TMS,isomer #1	C[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(NC3=CC=C(N4CCOCC4)C=C3)=N2)C=C1	4013.4	Standard non polar	33892256
Momelotinib,1TMS,isomer #1	C[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(NC3=CC=C(N4CCOCC4)C=C3)=N2)C=C1	5732.6	Standard polar	33892256
Momelotinib,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(N2CCOCC2)C=C1)C1=NC=CC(C2=CC=C(C(=O)NCC#N)C=C2)=N1	4199.9	Semi standard non polar	33892256
Momelotinib,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(N2CCOCC2)C=C1)C1=NC=CC(C2=CC=C(C(=O)NCC#N)C=C2)=N1	3961.6	Standard non polar	33892256
Momelotinib,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(N2CCOCC2)C=C1)C1=NC=CC(C2=CC=C(C(=O)NCC#N)C=C2)=N1	5829.2	Standard polar	33892256
Momelotinib,2TMS,isomer #1	C[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(N(C3=CC=C(N4CCOCC4)C=C3)[Si](C)(C)C)=N2)C=C1	4059.2	Semi standard non polar	33892256
Momelotinib,2TMS,isomer #1	C[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(N(C3=CC=C(N4CCOCC4)C=C3)[Si](C)(C)C)=N2)C=C1	3920.1	Standard non polar	33892256
Momelotinib,2TMS,isomer #1	C[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(N(C3=CC=C(N4CCOCC4)C=C3)[Si](C)(C)C)=N2)C=C1	5202.2	Standard polar	33892256
Momelotinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(NC3=CC=C(N4CCOCC4)C=C3)=N2)C=C1	4566.8	Semi standard non polar	33892256
Momelotinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(NC3=CC=C(N4CCOCC4)C=C3)=N2)C=C1	4250.6	Standard non polar	33892256
Momelotinib,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(NC3=CC=C(N4CCOCC4)C=C3)=N2)C=C1	5740.3	Standard polar	33892256
Momelotinib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(N2CCOCC2)C=C1)C1=NC=CC(C2=CC=C(C(=O)NCC#N)C=C2)=N1	4472.6	Semi standard non polar	33892256
Momelotinib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(N2CCOCC2)C=C1)C1=NC=CC(C2=CC=C(C(=O)NCC#N)C=C2)=N1	4164.9	Standard non polar	33892256
Momelotinib,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(N2CCOCC2)C=C1)C1=NC=CC(C2=CC=C(C(=O)NCC#N)C=C2)=N1	5807.4	Standard polar	33892256
Momelotinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(N(C3=CC=C(N4CCOCC4)C=C3)[Si](C)(C)C(C)(C)C)=N2)C=C1	4511.7	Semi standard non polar	33892256
Momelotinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(N(C3=CC=C(N4CCOCC4)C=C3)[Si](C)(C)C(C)(C)C)=N2)C=C1	4360.3	Standard non polar	33892256
Momelotinib,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CC#N)C(=O)C1=CC=C(C2=CC=NC(N(C3=CC=C(N4CCOCC4)C=C3)[Si](C)(C)C(C)(C)C)=N2)C=C1	5176.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Momelotinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-1609000000-b3ce4ef5ff47b8064d1a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Momelotinib 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 - Momelotinib 10V, Positive-QTOF	splash10-066r-1118900000-8d9d0c12b438552e6f71	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 20V, Positive-QTOF	splash10-0a4i-1119100000-c3cb24bf07364e219e04	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 40V, Positive-QTOF	splash10-03di-1937000000-66f0da3b5a5cd5f5bb42	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 10V, Negative-QTOF	splash10-03di-1011900000-ce312b92228ee5f3abbe	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 20V, Negative-QTOF	splash10-0il0-6577900000-c69ed3ca28c17c8fdf19	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 40V, Negative-QTOF	splash10-0a4l-9221000000-3505bb55281da145cc0c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 10V, Positive-QTOF	splash10-014i-0002900000-34e5bd61581537781328	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 20V, Positive-QTOF	splash10-0a4i-0009000000-a363b581a4b01df0eec6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 40V, Positive-QTOF	splash10-066r-0119000000-d17dc38a141319970da1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 10V, Negative-QTOF	splash10-03di-0000900000-c1bcd1b72371ff37327a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 20V, Negative-QTOF	splash10-01q9-1009500000-819f434b2fd770b414a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Momelotinib 40V, Negative-QTOF	splash10-03di-0000900000-0645ab9815d7628fd8d3	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

DB11763

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

Momelotinib

METLIN ID

Not Available

PubChem Compound

25062766

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 Momelotinib (HMDB0250717)

MOL for HMDB0250717 (Momelotinib)

3D MOL for HMDB0250717 (Momelotinib)

3D SDF for HMDB0250717 (Momelotinib)

3D-SDF for HMDB0250717 (Momelotinib)

PDB for HMDB0250717 (Momelotinib)

3D PDB for HMDB0250717 (Momelotinib)

SMILES for HMDB0250717 (Momelotinib)

INCHI for HMDB0250717 (Momelotinib)

Structure for HMDB0250717 (Momelotinib)

3D Structure for HMDB0250717 (Momelotinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra