Molecule

1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazoline

AlkaPlorer ID: AK021535

Synonym: Deoxypeganine, Deoxyvasicine

IUPAC Name: 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline

SMILES: C1=CC2=C(C=C1)N=C1CCCN1C2

InChI: InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2

InChIKey: WUFQLZTXIWKION-UHFFFAOYSA-N

PubChem CID: 442894

CAS: 495-59-0

LOTUS: LTS0186584

SuperNatural Ⅲ: SN0420151

NPASS: NPC164802

COCONUT: CNP0387696

data_source: manually

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Andrographis paniculata	Andrographis	Acanthaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Peganum harmala	Peganum	Nitrariaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Peganum nigellastrum	Peganum	Nitrariaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Impatiens balsamina	Impatiens	Balsaminaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 172.23099999999997

TPSA？: 15.6

MolLogP？: 2.326

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Acetylcholinesterase	IC50	2370.0	nM	10.1016/j.ejmech.2021.113949
Homo sapiens	Acetylcholinesterase	IC50	3720.0	nM	10.1016/0960-894X(96)00102-3
Homo sapiens	Butyrylcholinesterase	IC50	40.0	nM	10.1016/j.ejmech.2021.113949
Homo sapiens	Histone deacetylase 6	Inhibition	-24.83	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	-8.48	%	10.6019/CHEMBL4808148
Rattus norvegicus	Acetylcholinesterase	IC50	18000.0	nM	10.1016/0960-894X(96)00102-3
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402