Details of the Drug

General Information of Drug (ID: DMM1GXI)

Drug Name

DL-guanidinoethylmercaptosuccinic acid

Synonyms

77482-44-1; gemsa; guanidinoethylmercaptosuccinic acid; DL-guanidinoethylmercaptosuccinic acid; CHEMBL560871; GUANIDINOETHYLMERCAPTO-SUCCINIC ACID; Butanedioic acid,2-[[2-[(aminoiminomethyl)amino]ethyl]thio]-; 2-[2-(diaminomethylideneamino)ethylsulfanyl]butanedioic acid; Guanidinoethyl-Mercaptosuccinic Acid; AC1L1FZW; AC1Q5SXD; 2-[(2-carbamimidamidoethyl)sulfanyl]succinic acid; AC1Q50E8; SCHEMBL1765999; CTK5E4534; 2-Guanidinoethylthiosuccinic acid; MolPort-004-964-125; (2-Guanidinoethylthio)succinic acid; BDBM50296412

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

235.26

Logarithm of the Partition Coefficient (xlogp)

-1.5

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C7H13N3O4S
IUPAC Name: 2-[2-(diaminomethylideneamino)ethylsulfanyl]butanedioic acid
Canonical SMILES: C(CSC(CC(=O)O)C(=O)O)N=C(N)N
InChI: InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)
InChIKey: VKVCLXDFOQQABP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3464
CAS Number: 77482-44-1
TTD ID: D08SBS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carboxypeptidase B2 (CPB2)	TTP18AY	CBPB2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A new type of five-membered heterocyclic inhibitors of basic metallocarboxypeptidases. Eur J Med Chem. 2009 Aug;44(8):3266-71.