2-((3-chloro-2-methylphenyl)amino)-N-(3,4-dihydroxybenzyl)-5-fluorobenzamide

ID: ALA5207189

Chembl Id: CHEMBL5207189

PubChem CID: 164887512

Max Phase: Preclinical

Molecular Formula: C21H18ClFN2O3

Molecular Weight: 400.84

Names and Identifiers

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

Standard InChI:  InChI=1S/C21H18ClFN2O3/c1-12-16(22)3-2-4-17(12)25-18-7-6-14(23)10-15(18)21(28)24-11-13-5-8-19(26)20(27)9-13/h2-10,25-27H,11H2,1H3,(H,24,28)

Standard InChI Key:  MADVKIJUDVHXOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207189

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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: 400.84

Molecular Weight (Monoisotopic): 400.0990

AlogP: 4.87

#Rotatable Bonds: 5

Polar Surface Area: 81.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.25

CX Basic pKa: ┄

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.33

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