ID: ALA5203531

Max Phase: Preclinical

Molecular Formula: C27H28N4O5

Molecular Weight: 488.54

Associated Items:

Representations

Canonical SMILES:  COc1cc(/C=C/C=C(/C(=O)N2CCN(c3ncccn3)CC2)c2ccc(O)c(OC)c2)ccc1O

Standard InChI:  InChI=1S/C27H28N4O5/c1-35-24-17-19(7-9-22(24)32)5-3-6-21(20-8-10-23(33)25(18-20)36-2)26(34)30-13-15-31(16-14-30)27-28-11-4-12-29-27/h3-12,17-18,32-33H,13-16H2,1-2H3/b5-3+,21-6+

Standard InChI Key:  QCBXNQKLXGCWFK-QGICWCDBSA-N

Associated Targets(non-human)

HT-22 3261 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: 488.54Molecular Weight (Monoisotopic): 488.2060AlogP: 3.35#Rotatable Bonds: 7
Polar Surface Area: 108.25Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.41CX Basic pKa: 3.20CX LogP: 3.54CX LogD: 3.54
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.39Np Likeness Score: -0.44

References

1. Fang Y, Tan Q, Zhou H, Gu Q, Xu J..  (2022)  Discovery of novel diphenylbutene derivative ferroptosis inhibitors as neuroprotective agents.,  231  [PMID:35123296] [10.1016/j.ejmech.2022.114151]

Source