rac-rel-4-(2-(7-(2-methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)quinolin-8-yloxy)piperidin-3-ol

ID: ALA3109346

Chembl Id: CHEMBL3109346

PubChem CID: 66781440

Max Phase: Preclinical

Molecular Formula: C24H26N4O4

Molecular Weight: 434.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H26N4O4/c1-30-11-12-31-17-8-10-28-19(14-26-23(28)13-17)18-6-5-16-3-2-4-22(24(16)27-18)32-21-7-9-25-15-20(21)29/h2-6,8,10,13-14,20-21,25,29H,7,9,11-12,15H2,1H3/t20-,21-/m1/s1

Standard InChI Key:  LJSSJGXMPSLSIR-NHCUHLMSSA-N

Alternative Forms

1. Parent:

   

   ALA3109346

   (trans)-4-(2-(7-(2-Methoxyethoxy)imidazo[1.2-a]pyridin-3-yl)quinolin-8-yloxy)piperidin-3-ol

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: 434.50

Molecular Weight (Monoisotopic): 434.1954

AlogP: 2.68

#Rotatable Bonds: 7

Polar Surface Area: 90.14

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.82

CX Basic pKa: 9.21

CX LogP: 1.46

CX LogD: -0.34

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -0.47

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