Details of the Drug

General Information of Drug (ID: DMW15TC)

Drug Name

methyl 5-[(4-tert-butylbenzoyl)amino]-2H-1,2,4-triazole-3-carboxylate

Synonyms

MLS001003740; SMR000347588; methyl 3-[(4-tert-butylbenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate; AC1M4T6W; Oprea1_530669; Oprea1_180448; GTPL6553; SCHEMBL14688402; CHEMBL1595992; cid_2314952; BDBM33902; CHEBI:109731; HMS2702F21; methyl 5-[(4-tert-butylbenzoyl)amino]-2H-1,2,4-triazole-3-carboxylate; AB00577675-02; SR-01000028101; SR-01000028101-1; 3-[[(4-tert-butylphenyl)-oxomethyl]amino]-1H-1,2,4-triazole-5-carboxylic acid methyl ester; methyl 3-[(4-tert-butylphenyl)carbonylamino]-1H-1,2,4-triazole-5-carboxylate

Indication

Disease Entry	ICD 11	Status	REF
Alzheimer disease	8A20	Clinical trial	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

302.33

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C15H18N4O3
IUPAC Name: methyl 3-[(4-tert-butylbenzoyl)amino]-1H-1,2,4-triazole-5-carboxylate
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=NNC(=N2)C(=O)OC
InChI: InChI=1S/C15H18N4O3/c1-15(2,3)10-7-5-9(6-8-10)12(20)17-14-16-11(18-19-14)13(21)22-4/h5-8H,1-4H3,(H2,16,17,18,19,20)
InChIKey: LVKKWCOINMSBPK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2314952
ChEBI ID: CHEBI:109731
CAS Number: 326618-93-3
TTD ID: D0R7EA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Factor XII messenger RNA (FA12 mRNA)	TTRJSMV	FA12_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Alzheimer disease

ICD Disease Classification

8A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Factor XII messenger RNA (FA12 mRNA)	DTT	F12	1.43E-07	-0.34	-0.63

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 6553).
2	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. (Target id: 2361).