Details of the Drug

General Information of Drug (ID: DMY1KE8)

Drug Name
SDZ-224-015
Synonyms VE-13045
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 624.5
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C28H31Cl2N3O9
IUPAC Name
[(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-2-oxo-3-(2-oxoethoxy)propyl] 2,6-dichlorobenzoate
Canonical SMILES
C[C@@H](C(=O)N[C@H](C(=O)COC(=O)C1=C(C=CC=C1Cl)Cl)OCC=O)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H31Cl2N3O9/c1-16(2)23(32-28(39)42-14-18-8-5-4-6-9-18)25(37)31-17(3)24(36)33-26(40-13-12-34)21(35)15-41-27(38)22-19(29)10-7-11-20(22)30/h4-12,16-17,23,26H,13-15H2,1-3H3,(H,31,37)(H,32,39)(H,33,36)/t17-,23-,26-/m0/s1
InChIKey
ABGURXXQCVTOBD-RUJAXMSRSA-N
Cross-matching ID
PubChem CID
101925102
TTD ID
D0K1CL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Caspase-1 (CASP1) TTCQIBE CASP1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006085)
2 Reduction of inflammation and pyrexia in the rat by oral administration of SDZ 224-015, an inhibitor of the interleukin-1 beta converting enzyme. Br J Pharmacol. 1995 Jun;115(4):601-6.