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

ID: ALA5198346

Chembl Id: CHEMBL5198346

PubChem CID: 168287727

Max Phase: Preclinical

Molecular Formula: C22H21ClN2O2

Molecular Weight: 380.88

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)cccc1N(C)c1ccccc1C(=O)NCc1ccc(O)cc1

Standard InChI:  InChI=1S/C22H21ClN2O2/c1-15-19(23)7-5-9-20(15)25(2)21-8-4-3-6-18(21)22(27)24-14-16-10-12-17(26)13-11-16/h3-13,26H,14H2,1-2H3,(H,24,27)

Standard InChI Key:  KZGPPWLVWQEBLV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5198346

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Associated Targets(Human)

RKO (1376 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HGC-27 (1452 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SGC-7901 (2773 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MT-CO2 Tchem Cytochrome c oxidase subunit 2 (250 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TOP1 Tclin DNA topoisomerase I (7553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

CT26.WT (107 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 380.88Molecular Weight (Monoisotopic): 380.1292AlogP: 5.05#Rotatable Bonds: 5
Polar Surface Area: 52.57Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.49CX Basic pKa: CX LogP: 5.25CX LogD: 5.25
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.65Np Likeness Score: -1.10

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