N-(4-methoxyphenyl)-5-(5-(piperidin-1-ylmethyl)pyridin-3-yl)-1H-indazole-3-carboxamide

ID: ALA5269810

Max Phase: Preclinical

Molecular Formula: C26H27N5O2

Molecular Weight: 441.54

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cc1

Standard InChI:  InChI=1S/C26H27N5O2/c1-33-22-8-6-21(7-9-22)28-26(32)25-23-14-19(5-10-24(23)29-30-25)20-13-18(15-27-16-20)17-31-11-3-2-4-12-31/h5-10,13-16H,2-4,11-12,17H2,1H3,(H,28,32)(H,29,30)

Standard InChI Key:  CFILOJHRUADYDF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.0508   -5.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7561   -5.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4614   -5.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1673   -6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4580   -6.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4564   -7.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7699   -7.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0161   -6.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8140   -6.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4644   -6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0602   -5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8585   -5.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1048   -5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5528   -4.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7513   -4.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5087   -5.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7980   -3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2455   -3.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 29 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5269810

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.54

Molecular Weight (Monoisotopic): 441.2165

AlogP: 4.87

#Rotatable Bonds: 6

Polar Surface Area: 83.14

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.72

CX Basic pKa: 8.44

CX LogP: 3.65

CX LogD: 2.74

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.48

References

1. Qin Z, Qin L, Feng X, Li Z, Bian J..  (2021)  Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions.,  64  (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985]

Source

Source(1):

• Scientific Literature