2-(1-(2-(5-chloro-2-fluorophenyl)-5-methylpyridin-4-yl)-2-oxo-1H-imidazo[4,5-c]pyridin-3(2H)-yl)acetamide

ID: ALA4564126

Chembl Id: CHEMBL4564126

PubChem CID: 145925651

Max Phase: Preclinical

Molecular Formula: C20H15ClFN5O2

Molecular Weight: 411.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21

Standard InChI:  InChI=1S/C20H15ClFN5O2/c1-11-8-25-15(13-6-12(21)2-3-14(13)22)7-17(11)27-16-4-5-24-9-18(16)26(20(27)29)10-19(23)28/h2-9H,10H2,1H3,(H2,23,28)

Standard InChI Key:  LVEUPFUJRKZPEN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4564126

   TP-008

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 411.82

Molecular Weight (Monoisotopic): 411.0898

AlogP: 2.84

#Rotatable Bonds: 4

Polar Surface Area: 95.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.56

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.63

References

1. Wang H, Lawson JD, Scorah N, Kamran R, Hixon MS, Atienza J, Dougan DR, Sabat M..  (2016)  Design, synthesis and optimization of novel Alk5 (activin-like kinase 5) inhibitors.,  26  (17): [PMID:27460209] [10.1016/j.bmcl.2016.07.030]

2. SGC Frankfurt.  (2021)  Data for DCP probe TP-008,  [10.6019/CHEMBL4507308]

Source

Source(2):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt