Mrv0541 02231216272D          

 51 55  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB02785

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CC[C@H](O)[C@H]1NC(=O)[C@H](C[C@@H](O)CN1CCN(C[C@@H]1C(=O)NC(C)(C)C)C(=O)C1=CN=C(N2CCN(C)CC2)C(Cl)=N1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H55ClN8O5/c1-24-11-12-30(48)31(24)41-34(49)26(19-25-9-7-6-8-10-25)20-27(47)22-45-17-18-46(23-29(45)35(50)42-37(2,3)4)36(51)28-21-39-33(32(38)40-28)44-15-13-43(5)14-16-44/h6-10,21,24,26-27,29-31,47-48H,11-20,22-23H2,1-5H3,(H,41,49)(H,42,50)/t24-,26+,27-,29-,30+,31+/m1/s1

> <INCHI_KEY>
InChIKey=SQZXWXXIPWXBCL-OJZNMFIDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
79.43848849939485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
726.398394617

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C37H55ClN8O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2R,4S)-4-benzyl-2-hydroxy-4-{[(1S,2S,5R)-2-hydroxy-5-methylcyclopentyl]carbamoyl}butyl]-N-tert-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]piperazine-2-carboxamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.159524570666666

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MASS>
727.336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.499758086755207

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.929498308998738

> <JCHEM_PKA_STRONGEST_BASIC>
6.423853916311685

> <JCHEM_POLAR_SURFACE_AREA>
154.46999999999997

> <JCHEM_REFRACTIVITY>
199.04399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2R,4S)-4-benzyl-2-hydroxy-4-{[(1S,2S,5R)-2-hydroxy-5-methylcyclopentyl]carbamoyl}butyl]-N-tert-butyl-4-[6-chloro-5-(4-methylpiperazin-1-yl)pyrazine-2-carbonyl]piperazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2(S)-Cyclopentyl-1(R)-Hydroxy-3(R)Methyl]-5-[(2(S)-Tertiary-Butylamino-Carbonyl)-4-(N1-(2)-(N-Methylpiperazinyl)-3-Chloro-Pyrazinyl-5-Carbonyl)-Piperazino]-4(S)-Hydroxy-2(R)-Phenylmethyl-Pentanamide

$$$$