6-(2-Chloro-4-(3-methyl-2-oxopyridin-1-(2H)-yl)phenyl)-N-(2-methoxyethyl)-1H-indazole-3-carboxamide

ID: ALA4764182

PubChem CID: 162662276

Max Phase: Preclinical

Molecular Formula: C23H21ClN4O3

Molecular Weight: 436.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNC(=O)c1n[nH]c2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)ccc12

Standard InChI:  InChI=1S/C23H21ClN4O3/c1-14-4-3-10-28(23(14)30)16-6-8-17(19(24)13-16)15-5-7-18-20(12-15)26-27-21(18)22(29)25-9-11-31-2/h3-8,10,12-13H,9,11H2,1-2H3,(H,25,29)(H,26,27)

Standard InChI Key:  HARQYNPOVDUMBV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.0238  -26.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540  -27.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511  -26.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356  -25.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640  -25.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8773  -26.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5898  -25.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5871  -25.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660  -24.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565  -25.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2995  -24.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0125  -25.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7245  -24.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7206  -23.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9991  -23.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901  -23.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9919  -22.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714  -23.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383  -24.7545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7374  -27.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230  -27.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122  -27.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495  -28.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5684  -28.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048  -27.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476  -26.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544  -28.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470  -28.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966  -28.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892  -28.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388  -29.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0
 20  2  2  0
  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
 13 14  1  0
 14 15  2  0
 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
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764182

   ---

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: 436.90

Molecular Weight (Monoisotopic): 436.1302

AlogP: 3.72

#Rotatable Bonds: 6

Polar Surface Area: 89.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.80

CX Basic pKa: ┄

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.76

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