N-(4-fluorophenyl)-4-oxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

ID: ALA5269910

Chembl Id: CHEMBL5269910

Max Phase: Preclinical

Molecular Formula: C18H13FN2O2

Molecular Weight: 308.31

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)cc1)c1cc2cccc3c2n(c1=O)CC3

Standard InChI:  InChI=1S/C18H13FN2O2/c19-13-4-6-14(7-5-13)20-17(22)15-10-12-3-1-2-11-8-9-21(16(11)12)18(15)23/h1-7,10H,8-9H2,(H,20,22)

Standard InChI Key:  NQJRDSPPDLFGOL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5269910

    ---

Associated Targets(Human)

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 308.31Molecular Weight (Monoisotopic): 308.0961AlogP: 2.95#Rotatable Bonds: 2
Polar Surface Area: 51.10Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.50CX Basic pKa: CX LogP: 2.67CX LogD: 2.67
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.79Np Likeness Score: -1.45

References

1. Sabnis RW..  (2023)  Novel Aryl Hydrocarbon Receptor Agonists for Treating Psoriasis.,  14  (6): [PMID:37312860] [10.1021/acsmedchemlett.3c00177]

Source