SID103904737

ID: ALA2007002

PubChem CID: 49830588

Max Phase: Preclinical

Molecular Formula: C21H17N3O3

Molecular Weight: 359.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2ccc3[nH]nc(C(=O)Nc4ccccc4)c3c2)ccc1O

Standard InChI:  InChI=1S/C21H17N3O3/c1-27-19-12-14(8-10-18(19)25)13-7-9-17-16(11-13)20(24-23-17)21(26)22-15-5-3-2-4-6-15/h2-12,25H,1H3,(H,22,26)(H,23,24)

Standard InChI Key:  GCZJQTRRJPRFIP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.2054   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -2.7604    0.0000 O   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
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    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
   -0.1435   -1.3654    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
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    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
    3.4990   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.5229    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
    4.2135   -2.3479    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
   -0.1014   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2 17  1  0
  2 26  1  0
  3 19  1  0
  4  5  1  0
  4  8  2  0
  5  9  1  0
  6 13  1  0
  6 21  1  0
  7  8  1  0
  7  9  1  0
  7 11  2  0
  8 13  1  0
  9 14  2  0
 10 11  1  0
 10 12  1  0
 10 15  2  0
 12 16  1  0
 12 18  2  0
 14 15  1  0
 16 17  2  0
 17 19  1  0
 18 20  1  0
 19 20  2  0
 21 22  2  0
 21 23  1  0
 22 24  1  0
 23 25  2  0
 24 27  2  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2007002

   5-(4-hydroxy-3-methoxyphenyl)-N-phenyl-1H-indazole-3-carboxamide

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: 359.39

Molecular Weight (Monoisotopic): 359.1270

AlogP: 4.20

#Rotatable Bonds: 4

Polar Surface Area: 87.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.53

CX Basic pKa: ┄

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -0.86

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays