N-(2-Aminophenyl)-4-(((1-((4-methoxyphenyl)sulfonyl)indolin-7-yl)amino)methyl)benzamide

ID: ALA4459443

Chembl Id: CHEMBL4459443

PubChem CID: 155527045

Max Phase: Preclinical

Molecular Formula: C29H28N4O4S

Molecular Weight: 528.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1

Standard InChI:  InChI=1S/C29H28N4O4S/c1-37-23-13-15-24(16-14-23)38(35,36)33-18-17-21-5-4-8-27(28(21)33)31-19-20-9-11-22(12-10-20)29(34)32-26-7-3-2-6-25(26)30/h2-16,31H,17-19,30H2,1H3,(H,32,34)

Standard InChI Key:  YTEDLDZSZVMYSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459443

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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

Calculated Properties

Molecular Weight: 528.63

Molecular Weight (Monoisotopic): 528.1831

AlogP: 4.89

#Rotatable Bonds: 8

Polar Surface Area: 113.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.86

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.26

References

1. Lai MJ, Ojha R, Lin MH, Liu YM, Lee HY, Lin TE, Hsu KC, Chang CY, Chen MC, Nepali K, Chang JY, Liou JP..  (2019)  1-Arylsulfonyl indoline-benzamides as a new antitubulin agents, with inhibition of histone deacetylase.,  162  [PMID:30476825] [10.1016/j.ejmech.2018.10.066]

Source

Source(1):

• Scientific Literature