3-(5-(2-chlorophenylamino)-1H-indazol-1-yl)-N-(2-morpholinoethyl)benzamide

ID: ALA2376915

PubChem CID: 71602723

Max Phase: Preclinical

Molecular Formula: C26H26ClN5O2

Molecular Weight: 475.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCN1CCOCC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1

Standard InChI:  InChI=1S/C26H26ClN5O2/c27-23-6-1-2-7-24(23)30-21-8-9-25-20(16-21)18-29-32(25)22-5-3-4-19(17-22)26(33)28-10-11-31-12-14-34-15-13-31/h1-9,16-18,30H,10-15H2,(H,28,33)

Standard InChI Key:  CUFBUESSXCZHQS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.2195   -6.8947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9819   -7.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7393   -8.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5226   -7.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3916   -6.9818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   15.8531   -6.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6144   -7.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -5.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -5.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   -8.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9193   -8.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058   -6.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1410   -8.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4003   -6.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   -6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308   -7.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2800   -8.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872   -6.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 25 20  2  0
 32 13  1  0
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  1 27  1  0
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  5 12  1  0
  4 29  2  0
  8 10  1  0
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 11  8  2  0
 18  6  2  0
  3 30  1  0
 19 14  2  0
 10 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2376915

   3-[5-(2-chloroanilino)indazol-1-yl]-N-(2-morpholin-4-ylethyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

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: 4.48

#Rotatable Bonds: 7

Polar Surface Area: 71.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.03

CX LogP: 4.00

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -2.17

References

1. Jiang R, Frackowiak B, Shin Y, Song X, Chen W, Lin L, Cameron MD, Duckett DR, Kamenecka TM..  (2013)  Design and synthesis of 1-aryl-5-anilinoindazoles as c-Jun N-terminal kinase inhibitors.,  23  (9): [PMID:23518277] [10.1016/j.bmcl.2013.02.082]

Source

Source(1):

• Scientific Literature