Mrv1652310211600092D          

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M  END
> <DATABASE_ID>
DB12380

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC1=C(N=NS1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1

> <INCHI_KEY>
WZRFLSDVFPIXOV-LRQRDZAKSA-N

> <FORMULA>
C25H34N6O3S

> <MOLECULAR_WEIGHT>
498.65

> <EXACT_MASS>
498.241310153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.1447771618285

> <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-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
2.764989584055584

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.059450953674915

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.509632685033026

> <JCHEM_PKA_STRONGEST_BASIC>
8.545101244318902

> <JCHEM_POLAR_SURFACE_AREA>
116.32000000000001

> <JCHEM_REFRACTIVITY>
135.0516

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12380

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GDC-0152

$$$$