ID: ALA4538830

Max Phase: Preclinical

Molecular Formula: C21H21N3O4

Molecular Weight: 379.42

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1[nH]c2ccccc2c1CC(=O)NOCc1ccc(/C=C/C(=O)NO)cc1

Standard InChI:  InChI=1S/C21H21N3O4/c1-14-18(17-4-2-3-5-19(17)22-14)12-21(26)24-28-13-16-8-6-15(7-9-16)10-11-20(25)23-27/h2-11,22,27H,12-13H2,1H3,(H,23,25)(H,24,26)/b11-10+

Standard InChI Key:  UVFBUOYGAVJJQE-ZHACJKMWSA-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: 379.42

Molecular Weight (Monoisotopic): 379.1532

AlogP: 2.79

#Rotatable Bonds: 7

Polar Surface Area: 103.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.07

CX Basic pKa:

CX LogP: 2.55

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.29

Np Likeness Score: -0.57

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