Details of the Drug

General Information of Drug (ID: DMUW3MT)

Drug Name

PMID23849879C3

Synonyms

SMR000144080; MLS000537840; AC1LJ8QE; GTPL8488; cid_970375; BDBM32709; MolPort-002-093-912; HMS2464J20; HMS1593B09; ZINC609776; STK138150; AKOS001696771; MCULE-4952162555; SR-01000666149; SR-01000666149-2

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

279.3

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H13N5O
IUPAC Name: (5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-methylphenyl)methanone
Canonical SMILES: CC1=CC=C(C=C1)C(=O)N2C(=NC(=N2)C3=CN=CC=C3)N
InChI: InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
InChIKey: BIEYFOHSWAIQDF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 970375
TTD ID: D00LOL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Kallikrein-14 (KLK14)	TTDA81R	KLK14_HUMAN	Inhibitor	[1]
Kallikrein-5 (KLK5)	TTULSEW	KLK5_HUMAN	Inhibitor	[1]
Kallikrein-7 (KLK7)	TTE6GTB	KLK7_HUMAN	Inhibitor	[1]
Suppressor of tumorigenicity 14 protein (ST14)	TTPRO7W	ST14_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	1,2,4-Triazole derivatives as transient inactivators of kallikreins involved in skin diseases. Bioorg Med Chem Lett. 2013 Aug 15;23(16):4547-51.