Details of the Drug

General Information of Drug (ID: DMFYKDX)

Drug Name

UK-396082

Synonyms

UK-396082; UNII-2Q5861SUIG; UK-396,082; UK 396082; 2Q5861SUIG; CHEMBL398110; 400044-47-5; (2s)-5-Amino-2-[(1-Propyl-1h-Imidazol-4-Yl)methyl]pentanoic Acid; SCHEMBL3841442; GTPL8657; DTXSID70193074; BDBM50226610; DB12099; compound 21 [PMID: 17990866]; (2S)-5-amino-2-[(1-propylimidazol-4-yl)methyl]pentanoic acid; (S)-5-amino-2-((1-propyl-1H-imidazol-4-yl)methyl)pentanoic acid; (S)-2-(1-Propyl-1H-imidazole-4-ylmethyl)-5-aminopentanoic acid; 1H-Imidazole-4-propanoic acid, alpha-(3-aminopropyl)-1-propyl-, (alphaS)-

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

239.31

Logarithm of the Partition Coefficient (xlogp)

-1.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C12H21N3O2
IUPAC Name: (2S)-5-amino-2-[(1-propylimidazol-4-yl)methyl]pentanoic acid
Canonical SMILES: CCCN1C=C(N=C1)C[C@H](CCCN)C(=O)O
InChI: InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
InChIKey: OTDGPKRCQXSTPV-JTQLQIEISA-N

Cross-matching ID

PubChem CID: 11241908
CAS Number: 400044-47-5
DrugBank ID: DB12099
TTD ID: D05WSP

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: 8657).
2	Oxygenated analogues of UK-396082 as inhibitors of activated thrombin activatable fibrinolysis inhibitor. Bioorg Med Chem Lett. 2010 Jan 1;20(1):92-6.