(S)-N-(1-(4-methoxyphenyl)ethyl)-6-(quinolin-6-yl)imidazo[1,2-a]pyridine-3-carboxamide

ID: ALA4868417

PubChem CID: 164624196

Max Phase: Preclinical

Molecular Formula: C26H22N4O2

Molecular Weight: 422.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@H](C)NC(=O)c2cnc3ccc(-c4ccc5ncccc5c4)cn23)cc1

Standard InChI:  InChI=1S/C26H22N4O2/c1-17(18-5-9-22(32-2)10-6-18)29-26(31)24-15-28-25-12-8-21(16-30(24)25)19-7-11-23-20(14-19)4-3-13-27-23/h3-17H,1-2H3,(H,29,31)/t17-/m0/s1

Standard InChI Key:  DWARRSITHQNDEU-KRWDZBQOSA-N

Molfile:  

 
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   35.9311   -4.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4868417

   ---

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: 422.49

Molecular Weight (Monoisotopic): 422.1743

AlogP: 5.05

#Rotatable Bonds: 5

Polar Surface Area: 68.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.83

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.28

References

1. Zhang Y, Xia A, Zhang S, Lin G, Liu J, Chen P, Mu B, Jiao Y, Xu W, Chen M, Li L..  (2021)  Discovery of 3,6-disubstutited-imidazo[1,2-a]pyridine derivatives as a new class of CLK1 inhibitors.,  41  [PMID:33662541] [10.1016/j.bmcl.2021.127881]

Source

Source(1):

• Scientific Literature