Mrv1909 12281917512D          

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M  END
> <DATABASE_ID>
DB12138

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=NN(C(NC(=O)NCC2=CC=CC=C2SC2=CN3C(C=C2)=NN=C3C2=CC=CC=C2SCCO)=C1)C1=CC=C(O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46)

> <INCHI_KEY>
VGEXRDWWPSGZDH-UHFFFAOYSA-N

> <FORMULA>
C35H34ClN7O3S2

> <MOLECULAR_WEIGHT>
700.273

> <EXACT_MASS>
699.185307076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03360666433279188

> <JCHEM_AVERAGE_POLARIZABILITY>
72.52542593908774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-1-({2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl}methyl)urea

> <JCHEM_LOGP>
6.949856661666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.590850857108352

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.458535372123208

> <JCHEM_PKA_STRONGEST_BASIC>
2.138108882888707

> <JCHEM_POLAR_SURFACE_AREA>
129.60000000000002

> <JCHEM_REFRACTIVITY>
208.9363

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12138

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PF-03715455

$$$$