2-((3-chloro-2-methylphenyl)amino)-5-fluoro-N-(3-fluoro-4-hydroxybenzyl)benzamide

ID: ALA5170447

Chembl Id: CHEMBL5170447

PubChem CID: 168269111

Max Phase: Preclinical

Molecular Formula: C21H17ClF2N2O2

Molecular Weight: 402.83

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)cccc1Nc1ccc(F)cc1C(=O)NCc1ccc(O)c(F)c1

Standard InChI:  InChI=1S/C21H17ClF2N2O2/c1-12-16(22)3-2-4-18(12)26-19-7-6-14(23)10-15(19)21(28)25-11-13-5-8-20(27)17(24)9-13/h2-10,26-27H,11H2,1H3,(H,25,28)

Standard InChI Key:  IZYDDEOSLGTSDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170447

   ---

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: 402.83

Molecular Weight (Monoisotopic): 402.0947

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.40

CX Basic pKa: ┄

CX LogP: 6.61

CX LogD: 6.57

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.69

References

1. Li J, Hu X, Zhang H, Peng Y, Li S, Xiong Y, Jiang W, Wang Z..  (2022)  N-2-(Phenylamino) Benzamide Derivatives as Dual Inhibitors of COX-2 and Topo I Deter Gastrointestinal Cancers via Targeting Inflammation and Tumor Progression.,  65  (15.0): [PMID:35868003] [10.1021/acs.jmedchem.2c00635]

Source

Source(1):

• Scientific Literature