6-(2-Chloro-4-(3-methyl-2-oxopyridin-1(2H)-yl)phenyl)-N-(1-methylpiperidin-4-yl)-1H-inda-zole-3-carboxamide

ID: ALA4755754

PubChem CID: 162656045

Max Phase: Preclinical

Molecular Formula: C26H26ClN5O2

Molecular Weight: 475.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn(-c2ccc(-c3ccc4c(C(=O)NC5CCN(C)CC5)n[nH]c4c3)c(Cl)c2)c1=O

Standard InChI:  InChI=1S/C26H26ClN5O2/c1-16-4-3-11-32(26(16)34)19-6-8-20(22(27)15-19)17-5-7-21-23(14-17)29-30-24(21)25(33)28-18-9-12-31(2)13-10-18/h3-8,11,14-15,18H,9-10,12-13H2,1-2H3,(H,28,33)(H,29,30)

Standard InChI Key:  HLLHTJVOLZBUIM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.2712   -4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018   -5.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -4.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1144   -2.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046   -3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -2.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2614   -3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9736   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9698   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2480   -1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199   -1.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862   -2.9712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.2704   -5.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596   -6.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -6.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160   -6.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8518   -5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5945   -5.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -6.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -5.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   -5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -5.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -6.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -6.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -5.7628    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
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 10 19  1  0
 20 21  1  0
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 22 23  2  0
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 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4755754

   ---

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: 475.98

Molecular Weight (Monoisotopic): 475.1775

AlogP: 4.17

#Rotatable Bonds: 4

Polar Surface Area: 83.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.81

CX Basic pKa: 8.45

CX LogP: 3.19

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.62

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