SID99454637

ID: ALA2359285

Chembl Id: CHEMBL2359285

PubChem CID: 46942855

Max Phase: Preclinical

Molecular Formula: C24H21FN4O3

Molecular Weight: 432.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(-c2cccc(C(=O)NCCO)c2)cn2c(-c3ccc(F)cc3)cnc12

Standard InChI:  InChI=1S/C24H21FN4O3/c1-15(31)28-21-12-19(17-3-2-4-18(11-17)24(32)26-9-10-30)14-29-22(13-27-23(21)29)16-5-7-20(25)8-6-16/h2-8,11-14,30H,9-10H2,1H3,(H,26,32)(H,28,31)

Standard InChI Key:  VJXMQLRYELKODQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2359285

   3-[8-acetamido-3-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]-N-(2-hydroxyethyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 432.46

Molecular Weight (Monoisotopic): 432.1598

AlogP: 3.49

#Rotatable Bonds: 6

Polar Surface Area: 95.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.54

CX Basic pKa: 5.33

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

2.  (2014)  Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data