Details of the Drug

General Information of Drug (ID: DM2RH51)

Drug Name
SCH-42495
Synonyms N-[2(S)-(Acetylsulfanylmethyl)-3-(2-methylphenyl)propionyl]-L-methionine ethyl ester
Indication
Disease Entry ICD 11 Status REF
Hypotension BA20-BA21 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 411.6
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H29NO4S2
IUPAC Name
ethyl (2S)-2-[[(2S)-2-(acetylsulfanylmethyl)-3-(2-methylphenyl)propanoyl]amino]-4-methylsulfanylbutanoate
Canonical SMILES
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1C)CSC(=O)C
InChI
InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)/t17-,18+/m1/s1
InChIKey
ZVQXPUMRSJGLSF-MSOLQXFVSA-N
Cross-matching ID
PubChem CID
131965
CAS Number
136511-43-8
TTD ID
D0M0RN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Inhibitor [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 800002070)
2 Endopeptidase 24.11 inhibition by SCH 42495 in essential hypertension. Hypertension. 1993 Jul;22(1):119-26.