Details of the Drug

General Information of Drug (ID: DMY7W2U)

Drug Name

PMID12127536C20

Synonyms

GTPL8650; BDBM50116264

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

658.7

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C34H38N6O8
IUPAC Name: (3S)-3-[[(2S,11S)-11-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-oxo-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@H]1CCC2=C3C(=CC=C2)C[C@H](N3C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)C4=NN=C(O4)C5=CC=CC=C5)N(C)C(=O)C
InChI: InChI=1S/C34H38N6O8/c1-5-18(2)27(39(4)19(3)41)31(46)35-23-15-14-20-12-9-13-22-16-25(40(28(20)22)34(23)47)30(45)36-24(17-26(42)43)29(44)33-38-37-32(48-33)21-10-7-6-8-11-21/h6-13,18,23-25,27H,5,14-17H2,1-4H3,(H,35,46)(H,36,45)(H,42,43)/t18-,23-,24-,25-,27-/m0/s1
InChIKey: UCXMBOHIKJZNMQ-GIYJSHOWSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of potent, selective human granzyme B inhibitors that inhibit CTL mediated apoptosis. Bioorg Med Chem Lett. 2002 Aug 19;12(16):2197-200.