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

ID: ALA5179343

Chembl Id: CHEMBL5179343

PubChem CID: 168275517

Max Phase: Preclinical

Molecular Formula: C22H20ClFN2O2

Molecular Weight: 398.87

Names and Identifiers

Canonical SMILES:  Cc1ccc(Nc2cccc(Cl)c2C)c(C(=O)NCc2ccc(O)c(F)c2)c1

Standard InChI:  InChI=1S/C22H20ClFN2O2/c1-13-6-8-20(26-19-5-3-4-17(23)14(19)2)16(10-13)22(28)25-12-15-7-9-21(27)18(24)11-15/h3-11,26-27H,12H2,1-2H3,(H,25,28)

Standard InChI Key:  OUVQSNGVGHZLSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179343

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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: 398.87

Molecular Weight (Monoisotopic): 398.1197

AlogP: 5.48

#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: 6.98

CX LogD: 6.94

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.57

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