N-(4-chlorobenzyl)-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide

ID: ALA4878429

PubChem CID: 164628067

Max Phase: Preclinical

Molecular Formula: C19H16ClN5O

Molecular Weight: 365.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3ncc(C(=O)NCc4ccc(Cl)cc4)n3c2)cn1

Standard InChI:  InChI=1S/C19H16ClN5O/c1-24-11-15(9-23-24)14-4-7-18-21-10-17(25(18)12-14)19(26)22-8-13-2-5-16(20)6-3-13/h2-7,9-12H,8H2,1H3,(H,22,26)

Standard InChI Key:  CAUSWAWMBJPGFP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.3625  -19.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625  -20.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678  -20.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678  -19.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730  -19.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730  -20.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5469  -20.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252  -19.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5469  -19.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560  -19.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681  -18.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7683  -18.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618  -18.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104  -19.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493  -18.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7995  -18.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988  -18.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527  -17.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8513  -17.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6507  -17.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957  -17.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9943  -17.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476  -17.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960  -16.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994  -16.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467  -16.8676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  1 10  1  0
 13 15  1  0
  9 16  1  0
 16 17  1  0
 16 18  2  0
 19 17  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878429

   ---

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: 365.82

Molecular Weight (Monoisotopic): 365.1043

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 64.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: 2.16

CX LogD: 2.16

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -2.04

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