Mrv1909 09162120352D          

 51 53  0  0  0  0            999 V2000
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    1.4107    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003192

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(O)=O.COC1=C(NC2=NC=C(C(=O)OC(C)C)C(=N2)C2=CN(C)C3=C2C=CC=C3)C=C(NC(=O)C=C)C(=C1)N(C)CCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H39N7O4.C4H6O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26;5-3(6)1-2-4(7)8/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36);1-2H2,(H,5,6)(H,7,8)

> <INCHI_KEY>
YXYAEUMTJQGKHS-UHFFFAOYSA-N

> <FORMULA>
C36H45N7O8

> <MOLECULAR_WEIGHT>
703.797

> <EXACT_MASS>
703.332961437

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.128374130255679

> <JCHEM_AVERAGE_POLARIZABILITY>
64.30918538622231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanedioic acid; propan-2-yl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.263841432666669

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.190524990761348

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.784881931894954

> <JCHEM_PKA_STRONGEST_BASIC>
8.867335823164389

> <JCHEM_POLAR_SURFACE_AREA>
113.85

> <JCHEM_REFRACTIVITY>
171.5162

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 2-[(4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)phenyl)amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate; succinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003192

> <NAME>
Mobocertinib succinate

> <DRUG_DRUGBANK_ID>
DB16390

> <DRUG_NAME>
Mobocertinib

> <CAS_NUMBER>
2389149-74-8

> <UNII>
53QIA92ZEE

$$$$