Mrv1909 11011918342D          

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    1.7861    0.2062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3572   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0717   -2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15569

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=NC=CC(C)=C1N1C(=O)N=C(N2CCN(C[C@@H]2C)C(=O)C=C)C2=CC(F)=C(N=C12)C1=C(O)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1

> <INCHI_KEY>
NXQKSXLFSAEQCZ-SFHVURJKSA-N

> <FORMULA>
C30H30F2N6O3

> <MOLECULAR_WEIGHT>
560.606

> <EXACT_MASS>
560.234745176

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.20688577670865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]-1H,2H-pyrido[2,3-d]pyrimidin-2-one

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
4.735504963666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.984943724813891

> <JCHEM_PKA_STRONGEST_BASIC>
4.735823558086222

> <JCHEM_POLAR_SURFACE_AREA>
102.23000000000002

> <JCHEM_REFRACTIVITY>
150.11759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15569

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sotorasib

> <SYNONYMS>
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-(1M)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2- methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2(1H)-one; Kras G12C inhibitor 9; Sotorasib

> <PRODUCTS>
Lumakras; Lumykras

> <INTERNATIONAL_BRANDS>
Lumakras

$$$$