Details of the Drug

General Information of Drug (ID: DMH86F2)

Drug Name
Quinazoline alkaloid derivative 1
Synonyms PMID29757691-Compound-11
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 188.23
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H12N2O
IUPAC Name
(3R)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol
Canonical SMILES
C1CN2CC3=CC=CC=C3N=C2[C@@H]1O
InChI
InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1
InChIKey
YIICVSCAKJMMDJ-SNVBAGLBSA-N
Cross-matching ID
PubChem CID
442929
ChEBI ID
CHEBI:7949
CAS Number
18549-38-7
TTD ID
D01SQO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acetylcholinesterase (AChE) TT1RS9F ACES_HUMAN Inhibitor [1]
Cholinesterase (BCHE) TTEB0GD CHLE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acetylcholinesterase (AChE) DTT ACHE 6.39E-02 -1.07 -1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A patent review of butyrylcholinesterase inhibitors and reactivators 2010-2017.Expert Opin Ther Pat. 2018 Jun;28(6):455-465.