Mrv1909 12152219112D          

 45 50  0  0  1  0            999 V2000
    2.5006   -1.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    3.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -2.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -3.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.3762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006   -2.6137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0717   -0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.5112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.6137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -3.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.4387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -1.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 21  1  2  0  0  0  0
 22  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 24 20  1  6  0  0  0
 25 12  1  0  0  0  0
 26  9  2  0  0  0  0
 27 19  1  0  0  0  0
 27 25  2  0  0  0  0
 28 10  2  0  0  0  0
 29 22  2  0  0  0  0
 29 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 25  1  0  0  0  0
 31 21  1  0  0  0  0
 33 26  1  0  0  0  0
 34 21  1  0  0  0  0
 35 13  3  0  0  0  0
 36 27  1  0  0  0  0
 36 32  2  0  0  0  0
 37 30  2  0  0  0  0
 37 32  1  0  0  0  0
 38  2  1  0  0  0  0
 38 14  1  0  0  0  0
 24 38  1  0  0  0  0
 39 15  1  0  0  0  0
 39 19  1  0  0  0  0
 39 28  1  0  0  0  0
 40 16  1  0  0  0  0
 40 18  1  0  0  0  0
 40 30  1  0  0  0  0
 41 17  1  0  0  0  0
 23 41  1  0  0  0  0
 41 31  1  0  0  0  0
 42 31  2  0  0  0  0
 43 20  1  0  0  0  0
 43 32  1  0  0  0  0
 23 44  1  1  0  0  0
 24 45  1  1  0  0  0
M  END
> <DATABASE_ID>
DB15568

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(COC2=NC3=C(CCN(C3)C3=CC=CC4=C3C(Cl)=CC=C4)C(=N2)N2CCN(C(=O)C(F)=C)[C@@]([H])(CC#N)C2)CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1

> <INCHI_KEY>
PEMUGDMSUDYLHU-ZEQRLZLVSA-N

> <FORMULA>
C32H35ClFN7O2

> <MOLECULAR_WEIGHT>
604.13

> <EXACT_MASS>
603.2524793

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9665617242451652

> <JCHEM_AVERAGE_POLARIZABILITY>
62.26972528831472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.895587947333334

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.456038579717413

> <JCHEM_POLAR_SURFACE_AREA>
88.83000000000001

> <JCHEM_REFRACTIVITY>
166.79289999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15568

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Adagrasib

> <SYNONYMS>
((2s)-4-(7-(8-chloronaphthalen-1-yl)-2-(((2s)-1- methylpyrrolidin-2-yl)methoxy)-5,6,7,8- tetrahydropyrido(3,4-d)pyrimidin-4-yl)-1-(2-fluoroprop2-enoyl)piperazin-2-yl)acetonitrile; 2-piperazineacetonitrile, 4-(7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-(((2s)-1-methyl-2-pyrrolidinyl)methoxy)pyrido(3,4-d)pyrimidin-4-yl)-1-(2-fluoro-1-oxo-2-propen-1-yl)-, (2s)-; KRAS G12C inhibitor MRTX849

> <PRODUCTS>
Krazati

> <INTERNATIONAL_BRANDS>
Krazati

$$$$