Mrv1909 03202322252D          

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M  END
> <DATABASE_ID>
DBMET03642

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=CC=C(I)C=C1F)C1=CC(NC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H29FIN5O9/c1-12-20-19(25(35(2)27(12)41)34-18-9-6-13(32)10-17(18)31)28(42)37(15-7-8-15)30(45)36(20)16-5-3-4-14(11-16)33-26-23(40)21(38)22(39)24(46-26)29(43)44/h3-6,9-11,15,21-24,26,33-34,38-40H,7-8H2,1-2H3,(H,43,44)/t21-,22-,23+,24-,26?/m0/s1

> <INCHI_KEY>
WRGITVKZJKFSRR-BFZHNPFYSA-N

> <FORMULA>
C30H29FIN5O9

> <MOLECULAR_WEIGHT>
749.491

> <EXACT_MASS>
749.0994

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997409191968986

> <JCHEM_AVERAGE_POLARIZABILITY>
66.16058394520445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,6H,7H-pyrido[4,3-d]pyrimidin-1-yl}phenyl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
1.3240984519999994

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.851053203140166

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4470350659368423

> <JCHEM_PKA_STRONGEST_BASIC>
0.05774466170457604

> <JCHEM_POLAR_SURFACE_AREA>
192.20999999999998

> <JCHEM_REFRACTIVITY>
179.24420000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03642

> <NAME>
Trametinib M2 metabolite

$$$$