4-(2,4-dichlorobenzyl)-3-(2,2-difluoroethyl)-1-((5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)methyl)-1H-imidazol-2(3H)-one

ID: ALA4777699

Chembl Id: CHEMBL4777699

PubChem CID: 137368606

Max Phase: Preclinical

Molecular Formula: C19H14Cl2F3N5O

Molecular Weight: 456.26

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1n(Cc2nc3nc(F)ccc3[nH]2)cc(Cc2ccc(Cl)cc2Cl)n1CC(F)F

Standard InChI:  InChI=1S/C19H14Cl2F3N5O/c20-11-2-1-10(13(21)6-11)5-12-7-28(19(30)29(12)8-15(22)23)9-17-25-14-3-4-16(24)26-18(14)27-17/h1-4,6-7,15H,5,8-9H2,(H,25,26,27)

Standard InChI Key:  OAALDXLDQOCVNA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4777699

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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
MARS2 Tchem Methionine--tRNA ligase, mitochondrial (12 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: 456.26Molecular Weight (Monoisotopic): 455.0528AlogP: 4.27#Rotatable Bonds: 6
Polar Surface Area: 68.50Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.68CX Basic pKa: 3.55CX LogP: 4.34CX LogD: 4.34
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.44Np Likeness Score: -1.51

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