9-methylidene-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ol

Details

• Internal ID: e7d06e94-7afc-4e53-85ab-2887ccbeac0e
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: 9-methylidene-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-3-ol
• SMILES (Canonical): C=C1C2=CC=CC=C2N=C3N1CCC3O
• SMILES (Isomeric): C=C1C2=CC=CC=C2N=C3N1CCC3O
• InChI: InChI=1S/C12H12N2O/c1-8-9-4-2-3-5-10(9)13-12-11(15)6-7-14(8)12/h2-5,11,15H,1,6-7H2
• InChI Key: VZMMDLXOQXIQHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂N₂O
• Molecular Weight: 200.24 g/mol
• Exact Mass: 200.094963011 g/mol
• Topological Polar Surface Area (TPSA): 35.80 Ų
• XlogP: 1.10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.93%	98.95%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	88.83%	98.46%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.46%	89.62%
CHEMBL221	P23219	Cyclooxygenase-1	85.91%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.71%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.50%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.53%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.09%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.05%	93.40%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.37%	96.25%

Plants that contains it

• Justicia adhatoda

Cross-Links

• PubChem: 162985109
• LOTUS: LTS0090379
• wikiData: Q105299842