SID103904661

ID: ALA1987533

PubChem CID: 36559462

Max Phase: Preclinical

Molecular Formula: C15H12ClN3O

Molecular Weight: 285.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1Cl)Nc1ccc2cn[nH]c2c1

Standard InChI:  InChI=1S/C15H12ClN3O/c16-13-4-2-1-3-10(13)7-15(20)18-12-6-5-11-9-17-19-14(11)8-12/h1-6,8-9H,7H2,(H,17,19)(H,18,20)

Standard InChI Key:  LNYJUWCJKQGEPR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9279   -3.5854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  2 13  2  0
  3  5  1  0
  3  6  1  0
  4  8  1  0
  4 13  1  0
  5 12  2  0
  6  7  1  0
  6  9  2  0
  7 10  2  0
  7 12  1  0
  8  9  1  0
  8 11  2  0
 10 11  1  0
 13 15  1  0
 14 15  1  0
 14 16  1  0
 14 17  2  0
 16 18  2  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1987533

   2-(2-chlorophenyl)-N-(1H-indazol-6-yl)acetamide

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: 285.73

Molecular Weight (Monoisotopic): 285.0669

AlogP: 3.40

#Rotatable Bonds: 3

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.99

CX Basic pKa: 1.69

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -2.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays