Mrv2304 09122323312D          

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M  END
> <DATABASE_ID>
DB18155

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.CC(C)CN1C2=C(C=C(NC3=NC=CC=N3)C=C2)C2=C1C1=C(C3=CN(C)N=C3CC1)C1=C2CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H27N7O.C7H8O3S/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32);2-5H,1H3,(H,8,9,10)

> <INCHI_KEY>
OCCDXAYTEKPNMM-UHFFFAOYSA-N

> <FORMULA>
C35H35N7O4S

> <MOLECULAR_WEIGHT>
649.77

> <EXACT_MASS>
649.247123809

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4725021640991987

> <JCHEM_AVERAGE_POLARIZABILITY>
54.404063791604116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-methyl-3-(2-methylpropyl)-7-[(pyrimidin-2-yl)amino]-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one; 4-methylbenzene-1-sulfonic acid

> <JCHEM_LOGP>
4.0917282870000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.316143450377298

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.7299630967977

> <JCHEM_PKA_STRONGEST_BASIC>
2.6303735366667427

> <JCHEM_POLAR_SURFACE_AREA>
89.66000000000001

> <JCHEM_REFRACTIVITY>
151.6353

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
19-methyl-3-(2-methylpropyl)-7-(pyrimidin-2-ylamino)-3,13,19,20-tetraazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,21}]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one; para-toluene sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18155

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ESK981

> <SYNONYMS>
4h-indazolo(5,4-a)pyrrolo(3,4-c)carbazol-4-one, 2,5,6,11,12,13-hexahydro-2-methyl-11-(2-methylpropyl)-8-(2-pyrimidinylamino)-, 4-methylbenzenesulfonate (1:1); Bol 303213x tosylate; Bol-303213x tosylate; Cep-11981 tosylate

> <SALTS>
ESK981 tosylate

$$$$