ID: ALA4566807

Max Phase: Preclinical

Molecular Formula: C25H24N2O4

Molecular Weight: 416.48

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C(=O)NOCc1ccc(/C=C/C(=O)NO)cc1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C25H24N2O4/c1-25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)24(29)27-31-18-20-14-12-19(13-15-20)16-17-23(28)26-30/h2-17,30H,18H2,1H3,(H,26,28)(H,27,29)/b17-16+

Standard InChI Key:  JCWRKWQMBRWFOM-WUKNDPDISA-N

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

Properties

Molecular Weight: 416.48

Molecular Weight (Monoisotopic): 416.1736

AlogP: 3.76

#Rotatable Bonds: 8

Polar Surface Area: 87.66

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.50

CX Basic pKa:

CX LogP: 4.49

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -0.28

References

1. Pflieger M, Hamacher A, Öz T, Horstick-Muche N, Boesen B, Schrenk C, Kassack MU, Kurz T..  (2019)  Novel α,β-unsaturated hydroxamic acid derivatives overcome cisplatin resistance.,  27  (19): [PMID:31431326] [10.1016/j.bmc.2019.07.052]

Source

Source(1):

• Scientific Literature