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

ID: ALA4750041

Chembl Id: CHEMBL4750041

PubChem CID: 137368937

Max Phase: Preclinical

Molecular Formula: C21H14Cl2FN5O

Molecular Weight: 442.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cccc3nc(Cc4nc5nc(F)ccc5[nH]4)cn23)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C21H14Cl2FN5O/c1-30-17-8-12(13(22)9-14(17)23)16-3-2-4-20-25-11(10-29(16)20)7-19-26-15-5-6-18(24)27-21(15)28-19/h2-6,8-10H,7H2,1H3,(H,26,27,28)

Standard InChI Key:  QWDIJJGTHYFQEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4750041

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 442.28

Molecular Weight (Monoisotopic): 441.0559

AlogP: 5.32

#Rotatable Bonds: 4

Polar Surface Area: 68.10

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.16

CX Basic pKa: 5.83

CX LogP: 4.65

CX LogD: 4.64

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.40

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

Source(1):

• Scientific Literature