Details of the Drug

General Information of Drug (ID: DMYHFUO)

Drug Name

2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-imine

Synonyms

CHEMBL214856; 2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-imine; SCHEMBL3385589; Pyrrolo[2,1-b]quinazolin-9(1H)-imine, 2,3-dihydro-; BDBM50194096; 745837-16-5

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

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

185.22

Logarithm of the Partition Coefficient (xlogp)

1

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C11H11N3
IUPAC Name: 2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-imine
Canonical SMILES: C1CC2=NC3=CC=CC=C3C(=N)N2C1
InChI: InChI=1S/C11H11N3/c12-11-8-4-1-2-5-9(8)13-10-6-3-7-14(10)11/h1-2,4-5,12H,3,6-7H2
InChIKey: AOSPPBURKIEYRC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 21094663
TTD ID: D0MV0T

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]

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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

Discovery agent

ICD Disease Classification

N.A.

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Homobivalent quinazolinimines as novel nanomolar inhibitors of cholinesterases with dirigible selectivity toward butyrylcholinesterase. J Med Chem. 2006 Sep 7;49(18):5411-3.