Details of the Drug

General Information of Drug (ID: DM9DJFS)

Drug Name
SQ-28603
Synonyms
CHEMBL196902; beta-Alanine, N-(2-(mercaptomethyl)-1-oxo-3-phenylpropyl)-; 100845-83-8; AC1L3X7M; SCHEMBL389731; 3-[(2-benzyl-3-sulfanylpropanoyl)amino]propanoic acid; ZCTDTVUDURCGFX-UHFFFAOYSA-N; HY-U00171; BDBM50175499; CS-7234; LS-186925; LS-187575; 3-(2-Benzyl-3-mercapto-propionylamino)-propionic acid; (+/-)-3-[[2-(Mercaptomethyl)-1-oxo-3-phenylpropyl]amino]propanoic acid
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 267.35
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H17NO3S
IUPAC Name
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propanoic acid
Canonical SMILES
C1=CC=C(C=C1)CC(CS)C(=O)NCCC(=O)O
InChI
InChI=1S/C13H17NO3S/c15-12(16)6-7-14-13(17)11(9-18)8-10-4-2-1-3-5-10/h1-5,11,18H,6-9H2,(H,14,17)(H,15,16)
InChIKey
ZCTDTVUDURCGFX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
123742
ChEBI ID
CHEMBL196902
CAS Number
100845-83-8
TTD ID
D06WBA
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutral endopeptidase (MME) TT5TKPM NEP_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 800000347)
2 Evaluation of SQ 28,603, an inhibitor of neutral endopeptidase, in conscious monkeys. Can J Physiol Pharmacol. 1991 Oct;69(10):1609-17.