Details of the Drug

General Information of Drug (ID: DMO21H5)

Drug Name
PMID18078750C1b
Synonyms GTPL8627; BDBM50286724
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 405.5
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H23NO3S
IUPAC Name
(2S)-3-(4-phenylphenyl)-2-[[(2R)-3-phenyl-2-sulfanylpropanoyl]amino]propanoic acid
Canonical SMILES
C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O)S
InChI
InChI=1S/C24H23NO3S/c26-23(22(29)16-17-7-3-1-4-8-17)25-21(24(27)28)15-18-11-13-20(14-12-18)19-9-5-2-6-10-19/h1-14,21-22,29H,15-16H2,(H,25,26)(H,27,28)/t21-,22+/m0/s1
InChIKey
BNECOBGISSOLPT-FCHUYYIVSA-N
Cross-matching ID
PubChem CID
44377139
TTD ID
D0N4RO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carboxypeptidase A1 (CPA1) TT3LJ6G CBPA1_HUMAN Inhibitor [1]
Neutral endopeptidase (MME) TT5TKPM NEP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Thiol-based angiotensin-converting enzyme 2 inhibitors: P1 modifications for the exploration of the S1 subsite. Bioorg Med Chem Lett. 2008 Jan 15;18(2):732-7.