Mrv1652310211605372D          

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M  END
> <DATABASE_ID>
DB13138

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N)C(=O)N[C@@H](C)C(=O)OCCOC1=CC=C(C=C1)C1=C(C#N)C(=NC(SCC2=CSC(=N2)C2=CC=C(Cl)C=C2)=C1C#N)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H34ClN7O4S2/c1-21(39)32(44)40-22(2)35(45)47-16-15-46-27-11-7-23(8-12-27)30-28(17-37)31(43-13-3-4-14-43)42-34(29(30)18-38)49-20-26-19-48-33(41-26)24-5-9-25(36)10-6-24/h5-12,19,21-22H,3-4,13-16,20,39H2,1-2H3,(H,40,44)/t21-,22-/m0/s1

> <INCHI_KEY>
WESNEIGKOAXSGX-VXKWHMMOSA-N

> <FORMULA>
C35H34ClN7O4S2

> <MOLECULAR_WEIGHT>
716.27

> <EXACT_MASS>
715.1802227

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
73.36580289352287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[2-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-3,5-dicyano-6-(pyrrolidin-1-yl)pyridin-4-yl]phenoxy}ethyl (2S)-2-[(2S)-2-aminopropanamido]propanoate

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.929651007

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.201223675250228

> <JCHEM_PKA_STRONGEST_BASIC>
8.387451407609877

> <JCHEM_POLAR_SURFACE_AREA>
167.25

> <JCHEM_REFRACTIVITY>
202.24679999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[2-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-3,5-dicyano-6-(pyrrolidin-1-yl)pyridin-4-yl]phenoxy}ethyl (2S)-2-[(2S)-2-aminopropanamido]propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13138

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Neladenoson bialanate

> <SYNONYMS>
Neladenoson bialanate

$$$$