(S)-2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)-8-(piperidin-3-yloxy)quinoline

ID: ALA3109344

Chembl Id: CHEMBL3109344

PubChem CID: 25098430

Max Phase: Preclinical

Molecular Formula: C24H26N4O3

Molecular Weight: 418.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CCCNC5)c4n3)cnc2c1

Standard InChI:  InChI=1S/C24H26N4O3/c1-29-12-13-30-18-9-11-28-21(16-26-23(28)14-18)20-8-7-17-4-2-6-22(24(17)27-20)31-19-5-3-10-25-15-19/h2,4,6-9,11,14,16,19,25H,3,5,10,12-13,15H2,1H3/t19-/m0/s1

Standard InChI Key:  TXAFYFWHBVJGHQ-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3109344

   2-[7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl]-8-[(3S)-piperidin-3-yl]oxyquinoline

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: 418.50

Molecular Weight (Monoisotopic): 418.2005

AlogP: 3.71

#Rotatable Bonds: 7

Polar Surface Area: 69.91

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.42

CX LogP: 2.61

CX LogD: 0.61

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.94

References

1. Hicken EJ, Marmsater FP, Munson MC, Schlachter ST, Robinson JE, Allen S, Burgess LE, DeLisle RK, Rizzi JP, Topalov GT, Zhao Q, Hicks JM, Kallan NC, Tarlton E, Allen A, Callejo M, Cox A, Rana S, Klopfenstein N, Woessner R, Lyssikatos JP..  (2014)  Discovery of a Novel Class of Imidazo[1,2-a]Pyridines with Potent PDGFR Activity and Oral Bioavailability.,  5  (1): [PMID:24900776] [10.1021/ml4003953]

Source

Source(1):

• Scientific Literature