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

ID: ALA5170886

Chembl Id: CHEMBL5170886

PubChem CID: 168270145

Max Phase: Preclinical

Molecular Formula: C22H20ClFN2O2

Molecular Weight: 398.87

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)cccc1N(C)c1ccccc1C(=O)NCc1ccc(O)c(F)c1

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

Standard InChI Key:  PEJXTVHVXYXQSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170886

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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: 5.19

#Rotatable Bonds: 5

Polar Surface Area: 52.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.40

CX Basic pKa: ┄

CX LogP: 5.39

CX LogD: 5.35

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -1.40

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