N-benzyl-6-(2-chloro-4-(3-methyl-2-oxopyridin-1(2H)-yl)phenyl)-1H-indazole-3-carbox-amide

ID: ALA4764341

PubChem CID: 162661107

Max Phase: Preclinical

Molecular Formula: C27H21ClN4O2

Molecular Weight: 468.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NCc5ccccc5)n[nH]c4c3)c(Cl)c2)c1=O

Standard InChI:  InChI=1S/C27H21ClN4O2/c1-17-6-5-13-32(27(17)34)20-10-12-21(23(28)15-20)19-9-11-22-24(14-19)30-31-25(22)26(33)29-16-18-7-3-2-4-8-18/h2-15H,16H2,1H3,(H,29,33)(H,30,31)

Standard InChI Key:  CTTCTIKLVJICRD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   22.7283  -11.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1584  -12.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1555  -11.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4401  -11.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8685  -11.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5817  -11.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2942  -11.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2916  -10.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5704  -10.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8610  -10.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0039  -10.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7169  -10.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4289  -10.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4250   -9.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7035   -8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9945   -9.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6963   -8.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2758   -8.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1428  -10.2038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.4419  -13.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7275  -12.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1168  -13.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4540  -13.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2729  -13.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3093  -13.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0522  -12.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7590  -13.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9515  -13.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012  -14.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5970  -13.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0475  -14.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3008  -15.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1088  -15.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6636  -14.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0
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  2  3  1  0
  3  4  2  0
  4  1  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
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 15 16  1  0
 16 11  1  0
 15 17  1  0
 16 18  2  0
 10 19  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 34  2  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764341

   ---

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: 468.94

Molecular Weight (Monoisotopic): 468.1353

AlogP: 5.27

#Rotatable Bonds: 5

Polar Surface Area: 79.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.80

CX Basic pKa: ┄

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.63

References

1. Zhang M,Fang X,Wang C,Hua Y,Huang C,Wang M,Zhu L,Wang Z,Gao Y,Zhang T,Liu H,Zhang Y,Lu S,Lu T,Chen Y,Li H.  (2020)  Design and synthesis of 1H-indazole-3-carboxamide derivatives as potent and selective PAK1 inhibitors with anti-tumour migration and invasion activities.,  203  [PMID:32846314] [10.1016/j.ejmech.2020.112517]

Source

Source(1):

• Scientific Literature