Details of the Drug

General Information of Drug (ID: DMAH435)

Drug Name
Quinazoline derivative 11
Synonyms PMID26936077-Compound-22
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Patented [1]
Cirrhosis DB93 Patented [1]
Gastrointestinal disease DE2Z Patented [1]
Multiple sclerosis 8A40 Patented [1]
Psoriasis vulgaris EA90 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 456.3
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C20H14BrN3O3S
IUPAC Name
2-bromo-5-methoxy-N-(4-oxo-2-thiophen-2-ylquinazolin-3-yl)benzamide
Canonical SMILES
COC1=CC(=C(C=C1)Br)C(=O)NN2C(=NC3=CC=CC=C3C2=O)C4=CC=CS4
InChI
InChI=1S/C20H14BrN3O3S/c1-27-12-8-9-15(21)14(11-12)19(25)23-24-18(17-7-4-10-28-17)22-16-6-3-2-5-13(16)20(24)26/h2-11H,1H3,(H,23,25)
InChIKey
SIPGYZVTRHQPRD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
60163203
TTD ID
D08ZEM
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proteinase activated receptor 2 (PAR2) TTQR74A PAR2_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Protease activated receptor 2 (PAR2) modulators: a patent review (2010-2015).Expert Opin Ther Pat. 2016;26(4):471-83.