3-hydroxy-5-(4-hydroxyphenyl)-2-(3-(4-hydroxyphenyl)acryloyl)-N-phenylpenta-2,4-dienamide

ID: ALA4572462

Chembl Id: CHEMBL4572462

PubChem CID: 90451346

Max Phase: Preclinical

Molecular Formula: C26H21NO5

Molecular Weight: 427.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(O)cc1)/C(C(=O)Nc1ccccc1)=C(O)/C=C/c1ccc(O)cc1

Standard InChI:  InChI=1S/C26H21NO5/c28-21-12-6-18(7-13-21)10-16-23(30)25(26(32)27-20-4-2-1-3-5-20)24(31)17-11-19-8-14-22(29)15-9-19/h1-17,28-30H,(H,27,32)/b16-10+,17-11+,25-23+

Standard InChI Key:  SJTBAEVBGCSWQY-GLHVWVKTSA-N

Alternative Forms

1. Parent:

   

   ALA4572462

   (2E,4E)-3-Hydroxy-5-(4-hydroxyphenyl)-2-((E)-3-(4-hydroxyphenyl)acryloyl)-N-phenylpenta-2,4-dienamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.46

Molecular Weight (Monoisotopic): 427.1420

AlogP: 4.84

#Rotatable Bonds: 7

Polar Surface Area: 106.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.40

CX Basic pKa: ┄

CX LogP: 5.10

CX LogD: 5.05

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.14

Np Likeness Score: -0.21

References

1. Hossain M, Das U, Dimmock JR..  (2019)  Recent advances in α,β-unsaturated carbonyl compounds as mitochondrial toxins.,  183  [PMID:31539776] [10.1016/j.ejmech.2019.111687]

Source

Source(1):

• Scientific Literature