2-((3-chloro-2-methylphenyl)amino)-N-(4-methoxyphenyl)benzamide

ID: ALA5087462

Chembl Id: CHEMBL5087462

PubChem CID: 162373049

Max Phase: Preclinical

Molecular Formula: C21H19ClN2O2

Molecular Weight: 366.85

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1

Standard InChI:  InChI=1S/C21H19ClN2O2/c1-14-18(22)7-5-9-19(14)24-20-8-4-3-6-17(20)21(25)23-15-10-12-16(26-2)13-11-15/h3-13,24H,1-2H3,(H,23,25)

Standard InChI Key:  FZEOLZCBYJQGGE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5087462

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Associated Targets(Human)

U-87 MG (3946 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-251 (51189 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TOP1 Tclin DNA topoisomerase I (7553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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

Associated Targets(non-human)

C6 (2371 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ptgs2 Cyclooxygenase-2 (182 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CT26.WT (107 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAW264.7 (28094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 366.85Molecular Weight (Monoisotopic): 366.1135AlogP: 5.65#Rotatable Bonds: 5
Polar Surface Area: 50.36Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.76CX LogD: 6.76
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.61Np Likeness Score: -1.47

References

1. Li J, Hu X, Luo T, Lu Y, Feng Y, Zhang H, Liu D, Fan X, Wang Y, Jiang L, Wang Y, Hao X, Shi T, Wang Z..  (2021)  N-2-(phenylamino) benzamide derivatives as novel anti-glioblastoma agents: Synthesis and biological evaluation.,  226  [PMID:34537445] [10.1016/j.ejmech.2021.113817]
2. 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