Mrv1652310211600002D          

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M  END
> <DATABASE_ID>
DB12336

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC1=C(N=C(S1)C1=NC=CO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1

> <INCHI_KEY>
HSHPBORBOJIXSQ-HARLFGEKSA-N

> <FORMULA>
C29H36N6O4S

> <MOLECULAR_WEIGHT>
564.71

> <EXACT_MASS>
564.251874837

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.28584863385564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.2529093941951013

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.344261295225333

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92088535243935

> <JCHEM_PKA_STRONGEST_BASIC>
8.581292079412322

> <JCHEM_POLAR_SURFACE_AREA>
129.46

> <JCHEM_REFRACTIVITY>
171.73839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12336

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GDC-0917

$$$$