Mrv1652310141619142D          

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M  END
> <DATABASE_ID>
DBSALT001947

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(C)=O.CN1C(=O)C(C)=C2N(C(=O)N(C3CC3)C(=O)C2=C1NC1=C(F)C=C(I)C=C1)C1=CC(NC(C)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3

> <INCHI_KEY>
OQUFJVRYDFIQBW-UHFFFAOYSA-N

> <FORMULA>
C28H29FIN5O5S

> <MOLECULAR_WEIGHT>
693.53

> <EXACT_MASS>
693.09181

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
55.155392650478895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(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)acetamide; methanesulfinylmethane

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.182718303333332

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.051625888695238

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.59598366112036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1983175097030623

> <JCHEM_POLAR_SURFACE_AREA>
102.06

> <JCHEM_REFRACTIVITY>
156.38389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxopyrido[4,3-d]pyrimidin-1-yl}phenyl)acetamide; dimethyl sulfoxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001947

> <NAME>
Trametinib dimethyl sulfoxide

> <DRUG_DRUGBANK_ID>
DB08911

> <DRUG_NAME>
Trametinib

> <CAS_NUMBER>
1187431-43-1

> <UNII>
BSB9VJ5TUT

$$$$