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]
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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
CAS Number: 100845-83-8
TTD ID: D06WBA

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.