N-(3-(imidazo[1,2-a]pyridin-3-ylmethylene)-2-oxoindolin-5-yl)-3-(piperidin-1-yl)propanamide

ID: ALA4764030

PubChem CID: 162662095

Max Phase: Preclinical

Molecular Formula: C24H25N5O2

Molecular Weight: 415.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1cnc3ccccn13)C(=O)N2

Standard InChI:  InChI=1S/C24H25N5O2/c30-23(9-13-28-10-3-1-4-11-28)26-17-7-8-21-19(14-17)20(24(31)27-21)15-18-16-25-22-6-2-5-12-29(18)22/h2,5-8,12,14-16H,1,3-4,9-11,13H2,(H,26,30)(H,27,31)/b20-15+

Standard InChI Key:  CKGJMFMGSUBQLH-HMMYKYKNSA-N

Molfile:  

 
     RDKit          2D

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   44.8484  -21.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.2205  -20.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9249  -18.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.2576  -19.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5320  -18.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2397  -18.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.9433  -18.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.9454  -17.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 18 19  1  0
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 26 24  2  0
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 25 15  2  0
 26 27  1  0
 26 31  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764030

   ---

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: 415.50

Molecular Weight (Monoisotopic): 415.2008

AlogP: 3.64

#Rotatable Bonds: 5

Polar Surface Area: 78.74

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.38

CX Basic pKa: 9.26

CX LogP: 2.19

CX LogD: 0.31

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -1.80

References

1. Yao D,Ruhan A,Jiang J,Huang J,Wang J,Han W.  (2020)  Design, synthesis and biological evaluation of 2-indolinone derivatives as PAK1 inhibitors in MDA-MB-231 cells.,  30  (17): [PMID:32738980] [10.1016/j.bmcl.2020.127355]

Source

Source(1):

• Scientific Literature