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3-(1H-Imidazol-4-ylmethyl)-7-methoxy-4H-chromen-4-one

ID: ALA3793530

Chembl Id: CHEMBL3793530

PubChem CID: 127027572

Max Phase: Preclinical

Molecular Formula: C14H12N2O3

Molecular Weight: 256.26

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc2c(=O)c(Cc3c[nH]cn3)coc2c1

Standard InChI: InChI=1S/C14H12N2O3/c1-18-11-2-3-12-13(5-11)19-7-9(14(12)17)4-10-6-15-8-16-10/h2-3,5-8H,4H2,1H3,(H,15,16)

Standard InChI Key: INEMNHDNMHFZNK-UHFFFAOYSA-N

CYP11B1 Tclin Cytochrome P450 11B1 (1750 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP11B2 Tchem Cytochrome P450 11B2 (2325 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 256.26	Molecular Weight (Monoisotopic): 256.0848	AlogP: 2.12	#Rotatable Bonds: 3
Polar Surface Area: 68.12	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.05	CX Basic pKa: 6.48	CX LogP: 1.24	CX LogD: 1.20
Aromatic Rings: 3	Heavy Atoms: 19	QED Weighted: 0.78	Np Likeness Score: 0.17

1. Gobbi S, Hu Q, Zimmer C, Engel M, Belluti F, Rampa A, Hartmann RW, Bisi A.. (2016) Exploiting the Chromone Scaffold for the Development of Inhibitors of Corticosteroid Biosynthesis., 59 (6): [PMID:26938274] [10.1021/acs.jmedchem.5b01609]

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