(E)-5-Fluoro-N-(3-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)-4-methoxybenzyl)-2-morpholinobenzamide

ID: ALA5191492

Chembl Id: CHEMBL5191492

PubChem CID: 164887552

Max Phase: Preclinical

Molecular Formula: C22H24FN3O5

Molecular Weight: 429.45

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)c2cc(F)ccc2N2CCOCC2)cc1/C=C/C(=O)NO

Standard InChI:  InChI=1S/C22H24FN3O5/c1-30-20-6-2-15(12-16(20)3-7-21(27)25-29)14-24-22(28)18-13-17(23)4-5-19(18)26-8-10-31-11-9-26/h2-7,12-13,29H,8-11,14H2,1H3,(H,24,28)(H,25,27)/b7-3+

Standard InChI Key:  ICQRPCMAJHVDPX-XVNBXDOJSA-N

Alternative Forms

1. Parent:

   

   ALA5191492

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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: 429.45

Molecular Weight (Monoisotopic): 429.1700

AlogP: 2.12

#Rotatable Bonds: 7

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa: 0.19

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -1.37

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