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

ID: ALA3793576

Chembl Id: CHEMBL3793576

PubChem CID: 127027573

Max Phase: Preclinical

Molecular Formula: C13H9FN2O2

Molecular Weight: 244.22

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1c(Cc2c[nH]cn2)coc2cc(F)ccc12

Standard InChI:  InChI=1S/C13H9FN2O2/c14-9-1-2-11-12(4-9)18-6-8(13(11)17)3-10-5-15-7-16-10/h1-2,4-7H,3H2,(H,15,16)

Standard InChI Key:  RAMDGMPXIREKEE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3793576

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Associated Targets(Human)

CYP11B1 Tclin Cytochrome P450 11B1 (1750 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP11B2 Tchem Cytochrome P450 11B2 (2325 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP17A1 Tclin Cytochrome P450 17A1 (3627 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 244.22Molecular Weight (Monoisotopic): 244.0648AlogP: 2.25#Rotatable Bonds: 2
Polar Surface Area: 58.89Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.05CX Basic pKa: 6.48CX LogP: 1.54CX LogD: 1.50
Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.75Np Likeness Score: -0.26

References

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]

Source