2-(3-chloro-2-methylphenoxy)-N-(4-hydroxybenzyl)benzamide

ID: ALA5192864

Chembl Id: CHEMBL5192864

PubChem CID: 168284950

Max Phase: Preclinical

Molecular Formula: C21H18ClNO3

Molecular Weight: 367.83

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)cccc1Oc1ccccc1C(=O)NCc1ccc(O)cc1

Standard InChI:  InChI=1S/C21H18ClNO3/c1-14-18(22)6-4-8-19(14)26-20-7-3-2-5-17(20)21(25)23-13-15-9-11-16(24)12-10-15/h2-12,24H,13H2,1H3,(H,23,25)

Standard InChI Key:  HNHNUXXEGKCITF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192864

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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: 367.83

Molecular Weight (Monoisotopic): 367.0975

AlogP: 5.08

#Rotatable Bonds: 5

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.49

CX Basic pKa: ┄

CX LogP: 5.09

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.98

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