ID: ALA4549636

Max Phase: Preclinical

Molecular Formula: C23H21N3O4

Molecular Weight: 403.44

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(CONC(=O)Nc2ccccc2-c2ccccc2)cc1)NO

Standard InChI:  InChI=1S/C23H21N3O4/c27-22(25-29)15-14-17-10-12-18(13-11-17)16-30-26-23(28)24-21-9-5-4-8-20(21)19-6-2-1-3-7-19/h1-15,29H,16H2,(H,25,27)(H2,24,26,28)/b15-14+

Standard InChI Key:  RHWXANVNEJFVLM-CCEZHUSRSA-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: 403.44

Molecular Weight (Monoisotopic): 403.1532

AlogP: 4.13

#Rotatable Bonds: 7

Polar Surface Area: 99.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.71

CX Basic pKa:

CX LogP: 3.98

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.27

Np Likeness Score: -0.68

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