Mrv1909 03022014552D          

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M  END
> <DATABASE_ID>
DB05476

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCOC(=O)N1CCN(CC1)C(=O)[C@H](CC1=CC=CC(=C1)C(N)=N)NS(=O)(=O)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H47N5O5S.ClH/c1-8-42-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34)35-43(40,41)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7;/h9-11,16,18-22,28,35H,8,12-15,17H2,1-7H3,(H3,33,34);1H/t28-;/m0./s1

> <INCHI_KEY>
FMHIVIJVVYYSRN-JCOPYZAKSA-N

> <FORMULA>
C32H48ClN5O5S

> <MOLECULAR_WEIGHT>
650.28

> <EXACT_MASS>
649.3064685

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999687040491198

> <JCHEM_AVERAGE_POLARIZABILITY>
68.31279021198124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-[(2S)-3-(3-carbamimidoylphenyl)-2-[2,4,6-tris(propan-2-yl)benzenesulfonamido]propanoyl]piperazine-1-carboxylate hydrochloride

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
4.4403129814319495

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.52960969575761

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.549209463980288

> <JCHEM_PKA_STRONGEST_BASIC>
11.513067799015086

> <JCHEM_POLAR_SURFACE_AREA>
145.88999999999996

> <JCHEM_REFRACTIVITY>
180.86410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,3bS,10R,11aS)-10-(2H-1,3-benzodioxol-5-yl)-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-2H,3H,3aH,3bH,4H,5H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05476

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
WX-UK1

$$$$