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

ID: ALA4787730

Chembl Id: CHEMBL4787730

PubChem CID: 137368834

Max Phase: Preclinical

Molecular Formula: C21H15Cl2N5O

Molecular Weight: 424.29

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cccc3nc(Cc4nc5nc(Cl)ccc5[nH]4)cn23)c(Cl)c1

Standard InChI:  InChI=1S/C21H15Cl2N5O/c1-29-13-5-6-14(15(22)10-13)17-3-2-4-20-24-12(11-28(17)20)9-19-25-16-7-8-18(23)26-21(16)27-19/h2-8,10-11H,9H2,1H3,(H,25,26,27)

Standard InChI Key:  HSVXHDWAKZYAFJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4787730

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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: 424.29Molecular Weight (Monoisotopic): 423.0654AlogP: 5.18#Rotatable Bonds: 4
Polar Surface Area: 68.10Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.10CX Basic pKa: 5.84CX LogP: 4.33CX LogD: 4.32
Aromatic Rings: 5Heavy Atoms: 29QED Weighted: 0.40Np Likeness Score: -1.38

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