N1-(2-Aminophenyl)-N3-(3-hydroxy-4-methoxybenzyl)-4-morpholinoisophthalamide

ID: ALA5202479

Chembl Id: CHEMBL5202479

PubChem CID: 168292495

Max Phase: Preclinical

Molecular Formula: C26H28N4O5

Molecular Weight: 476.53

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)c2cc(C(=O)Nc3ccccc3N)ccc2N2CCOCC2)cc1O

Standard InChI:  InChI=1S/C26H28N4O5/c1-34-24-9-6-17(14-23(24)31)16-28-26(33)19-15-18(7-8-22(19)30-10-12-35-13-11-30)25(32)29-21-5-3-2-4-20(21)27/h2-9,14-15,31H,10-13,16,27H2,1H3,(H,28,33)(H,29,32)

Standard InChI Key:  DASFUHPVLAUFCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202479

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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: 476.53

Molecular Weight (Monoisotopic): 476.2060

AlogP: 3.00

#Rotatable Bonds: 7

Polar Surface Area: 126.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.85

CX Basic pKa: 3.14

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.13

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