ID: ALA5276193

Max Phase: Preclinical

Molecular Formula: C14H12O4

Molecular Weight: 244.25

Associated Items:

Representations

Canonical SMILES:  CCOc1ccc2c(c1)oc(=O)c1c(C)coc12

Standard InChI:  InChI=1S/C14H12O4/c1-3-16-9-4-5-10-11(6-9)18-14(15)12-8(2)7-17-13(10)12/h4-7H,3H2,1-2H3

Standard InChI Key:  YXDOGJSYLQIZAL-UHFFFAOYSA-N

Associated Targets(non-human)

Rhizoctonia solani 2251 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

Properties

Molecular Weight: 244.25Molecular Weight (Monoisotopic): 244.0736AlogP: 3.25#Rotatable Bonds: 2
Polar Surface Area: 52.58Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 2.70CX LogD: 2.70
Aromatic Rings: 3Heavy Atoms: 18QED Weighted: 0.65Np Likeness Score: 0.44

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