5-Fluoro-N-(3-(2-(hydroxyamino)-2-oxoethoxy)-4-methoxybenzyl)-2-morpholinobenzamide

ID: ALA5178565

Chembl Id: CHEMBL5178565

PubChem CID: 168277054

Max Phase: Preclinical

Molecular Formula: C21H24FN3O6

Molecular Weight: 433.44

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)c2cc(F)ccc2N2CCOCC2)cc1OCC(=O)NO

Standard InChI:  InChI=1S/C21H24FN3O6/c1-29-18-5-2-14(10-19(18)31-13-20(26)24-28)12-23-21(27)16-11-15(22)3-4-17(16)25-6-8-30-9-7-25/h2-5,10-11,28H,6-9,12-13H2,1H3,(H,23,27)(H,24,26)

Standard InChI Key:  PZUVXTINZATZEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178565

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 433.44

Molecular Weight (Monoisotopic): 433.1649

AlogP: 1.49

#Rotatable Bonds: 8

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.64

CX Basic pKa: 0.17

CX LogP: 1.16

CX LogD: 1.13

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.61

References

1. Zhu H, Tan Y, He C, Liu Y, Duan Y, Zhu W, Zheng T, Li D, Xu J, Yang DH, Chen ZS, Xu S..  (2022)  Discovery of a Novel Vascular Disrupting Agent Inhibiting Tubulin Polymerization and HDACs with Potent Antitumor Effects.,  65  (16.0): [PMID:35926141] [10.1021/acs.jmedchem.2c00681]

Source

Source(1):

• Scientific Literature