5-chloro-2-((5-(3,5-dichlorophenyl)imidazo[1,2-a]pyridin-2-yl)methyl)-1H-imidazo[4,5-b]pyridine

ID: ALA4762343

Chembl Id: CHEMBL4762343

PubChem CID: 137368804

Max Phase: Preclinical

Molecular Formula: C20H12Cl3N5

Molecular Weight: 428.71

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Clc1cc(Cl)cc(-c2cccc3nc(Cc4nc5nc(Cl)ccc5[nH]4)cn23)c1

Standard InChI:  InChI=1S/C20H12Cl3N5/c21-12-6-11(7-13(22)8-12)16-2-1-3-19-24-14(10-28(16)19)9-18-25-15-4-5-17(23)26-20(15)27-18/h1-8,10H,9H2,(H,25,26,27)

Standard InChI Key:  UYRPCRHQNHWGHR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4762343

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Associated Targets(Human)

WIL2-NS (170 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Trypanosoma brucei brucei (13300 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: 428.71Molecular Weight (Monoisotopic): 427.0158AlogP: 5.82#Rotatable Bonds: 3
Polar Surface Area: 58.87Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.10CX Basic pKa: 5.85CX LogP: 5.10CX LogD: 5.08
Aromatic Rings: 5Heavy Atoms: 28QED Weighted: 0.37Np Likeness Score: -1.41

References

1. Zhang, Zhongsheng, Barros-Alvarez, Ximena, Gillespie, J. Robert, Ranade, Ranae M., Huang, Wenlin, Shibata, Sayaka, Molasky, Nora M. R., Faghih, Omeed, Mushtaq, Aisha, Choy, Robert K. M., de Hostos, Eugenio, Hol, Wim G. J., Verlinde, Christophe L. M. J., Buckner, Frederick S., Fan, Erkang.  (2020)  Structure-guided discovery of selective methionyl-tRNA synthetase inhibitors with potent activity against Trypanosoma brucei,  11  (8): [PMID:33479683] [10.1039/d0md00057d]

Source