Details of the Drug

General Information of Drug (ID: DMW7Y9L)

Drug Name

SQ-24798

Synonyms

2-Mercaptomethyl-5-guanidinopentanoic acid; SQ-24798; CHEMBL236822; 5-carbamimidamido-2-(sulfanylmethyl)pentanoic acid; 69734-02-7; 5-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanoic acid; SQ 24798; SQ 24,798; AC1Q5RYU; AC1L4Y1G; GTPL8656; SCHEMBL5415499; CTK5D1141; BDBM50201438; AKOS030556047; SQ-24,798; 5-guanidino-2-(mercaptomethyl)pentanoic acid; (+/-)-5-guanidino-2-(mercaptomethyl)pentanoic acid

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)

205.28

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C7H15N3O2S
IUPAC Name: 5-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanoic acid
Canonical SMILES: C(CC(CS)C(=O)O)CN=C(N)N
InChI: InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
InChIKey: JOVIPJZDTSYNNW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 194328
CAS Number: 69734-02-7
TTD ID: D0JD9E

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8656).
2	3-Mercaptopropionic acids as efficacious inhibitors of activated thrombin activatable fibrinolysis inhibitor (TAFIa). Bioorg Med Chem Lett. 2007 Mar 1;17(5):1349-54.