2-acetyl-1,3-diphenyl-1,2,3,4-tetrahydro-12H-benzo[7,8]chromeno[3,4-c]pyridin-12-one

ID: ALA5275054

Chembl Id: CHEMBL5275054

Max Phase: Preclinical

Molecular Formula: C30H23NO3

Molecular Weight: 445.52

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)N1C(c2ccccc2)Cc2c(c(=O)oc3c2ccc2ccccc23)C1c1ccccc1

Standard InChI:  InChI=1S/C30H23NO3/c1-19(32)31-26(21-11-4-2-5-12-21)18-25-24-17-16-20-10-8-9-15-23(20)29(24)34-30(33)27(25)28(31)22-13-6-3-7-14-22/h2-17,26,28H,18H2,1H3

Standard InChI Key:  IEYSDSCYOPDQKY-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5275054

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Associated Targets(non-human)

Xanthomonas citri pv. malvacearum (7 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium verticillioides (912 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rhizoctonia solani (2251 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Erysiphe necator (54 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Phytophthora (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Botrytis cinerea (4183 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: 445.52Molecular Weight (Monoisotopic): 445.1678AlogP: 6.18#Rotatable Bonds: 2
Polar Surface Area: 50.52Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.22CX LogD: 5.22
Aromatic Rings: 5Heavy Atoms: 34QED Weighted: 0.24Np Likeness Score: 0.06

References

1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

Source