Details of the Drug

General Information of Drug (ID: DM067NL)

Drug Name
Benzo[1,3]dioxol-5-ylmethyl-quinazolin-4-yl-amine
Synonyms CHEMBL66732; Benzo[1,3]dioxol-5-ylmethyl-quinazolin-4-yl-amine; SCHEMBL5137740; MolPort-007-049-029; ZINC12360740; BDBM50038983; AKOS002366252; MCULE-7168990543
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 279.29
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H13N3O2
IUPAC Name
N-(1,3-benzodioxol-5-ylmethyl)quinazolin-4-amine
Canonical SMILES
C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=CC=CC=C43
InChI
InChI=1S/C16H13N3O2/c1-2-4-13-12(3-1)16(19-9-18-13)17-8-11-5-6-14-15(7-11)21-10-20-14/h1-7,9H,8,10H2,(H,17,18,19)
InChIKey
MLVNLAHRZDXSAM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10356247
TTD ID
D0O3QI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 5A (PDE5A) TTJ0IQB PDE5A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Phosphodiesterase 5A (PDE5A) DTT PDE5A 1.60E-01 -0.25 -0.99
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cyclic GMP phosphodiesterase inhibitors. 2. Requirement of 6-substitution of quinazoline derivatives for potent and selective inhibitory activity. J Med Chem. 1994 Jun 24;37(13):2106-11.