ID: ALA4535463

Max Phase: Preclinical

Molecular Formula: C18H19N3O5

Molecular Weight: 357.37

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(NC(=O)NOCc2ccc(/C=C/C(=O)NO)cc2)cc1

Standard InChI:  InChI=1S/C18H19N3O5/c1-25-16-9-7-15(8-10-16)19-18(23)21-26-12-14-4-2-13(3-5-14)6-11-17(22)20-24/h2-11,24H,12H2,1H3,(H,20,22)(H2,19,21,23)/b11-6+

Standard InChI Key:  LZFRGGLRIPWNJS-IZZDOVSWSA-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: 357.37

Molecular Weight (Monoisotopic): 357.1325

AlogP: 2.47

#Rotatable Bonds: 7

Polar Surface Area: 108.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.73

CX Basic pKa:

CX LogP: 2.17

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: -0.69

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