4-Methy1-3-((4-methylphenyl)sulfonamido)-N-((6-methylpyridin-3-yl)methyl)benzamide

ID: ALA5190568

Chembl Id: CHEMBL5190568

PubChem CID: 139369407

Max Phase: Preclinical

Molecular Formula: C22H23N3O3S

Molecular Weight: 409.51

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(C)nc3)ccc2C)cc1

Standard InChI:  InChI=1S/C22H23N3O3S/c1-15-4-10-20(11-5-15)29(27,28)25-21-12-19(9-6-16(21)2)22(26)24-14-18-8-7-17(3)23-13-18/h4-13,25H,14H2,1-3H3,(H,24,26)

Standard InChI Key:  ZKRBQBKMMRYJKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190568

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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: 409.51

Molecular Weight (Monoisotopic): 409.1460

AlogP: 3.74

#Rotatable Bonds: 6

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.94

CX Basic pKa: 5.51

CX LogP: 3.20

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -2.02

References

1. Lin S, Du T, Zhang J, Wu D, Tian H, Zhang K, Jiang L, Lu D, Sheng L, Li Y, Ji M, Chen X, Xu H..  (2022)  Optimization of Benzamide Derivatives as Potent and Orally Active Tubulin Inhibitors Targeting the Colchicine Binding Site.,  65  (24.0): [PMID:36511661] [10.1021/acs.jmedchem.2c01208]

Source

Source(1):

• Scientific Literature