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

ID: ALA4781504

Chembl Id: CHEMBL4781504

PubChem CID: 137368909

Max Phase: Preclinical

Molecular Formula: C19H16Cl2FN5O

Molecular Weight: 420.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(F)ccc3[nH]2)c1=O

Standard InChI:  InChI=1S/C19H16Cl2FN5O/c1-2-27-13(7-11-3-4-12(20)8-14(11)21)9-26(19(27)28)10-17-23-15-5-6-16(22)24-18(15)25-17/h3-6,8-9H,2,7,10H2,1H3,(H,23,24,25)

Standard InChI Key:  AFRMBFZCPSRTME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781504

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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: 420.28

Molecular Weight (Monoisotopic): 419.0716

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 68.50

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.68

CX Basic pKa: 3.55

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.45

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