ID: ALA4526883

Max Phase: Preclinical

Molecular Formula: C19H21N3O4

Molecular Weight: 355.39

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C)cc(NC(=O)NOCc2ccc(/C=C/C(=O)NO)cc2)c1

Standard InChI:  InChI=1S/C19H21N3O4/c1-13-9-14(2)11-17(10-13)20-19(24)22-26-12-16-5-3-15(4-6-16)7-8-18(23)21-25/h3-11,25H,12H2,1-2H3,(H,21,23)(H2,20,22,24)/b8-7+

Standard InChI Key:  RJLPOQHLZYYJSS-BQYQJAHWSA-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: 355.39

Molecular Weight (Monoisotopic): 355.1532

AlogP: 3.08

#Rotatable Bonds: 6

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: 8.72

CX Basic pKa:

CX LogP: 3.36

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.36

Np Likeness Score: -0.78

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