SID103905440

ID: ALA2003952

PubChem CID: 49830957

Max Phase: Preclinical

Molecular Formula: C13H15N3O2

Molecular Weight: 245.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1c(-c2ccccc2)n[nH]c(=O)c1N

Standard InChI:  InChI=1S/C13H15N3O2/c1-13(2,18)9-10(14)12(17)16-15-11(9)8-6-4-3-5-7-8/h3-7,18H,1-2H3,(H2,14,15)(H,16,17)

Standard InChI Key:  XXOUSVFPQDXXCM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2 11  2  0
  3  4  1  0
  3  7  2  0
  4 11  1  0
  5  9  1  0
  6  7  1  0
  6  8  1  0
  6  9  2  0
  7 10  1  0
  8 14  1  0
  8 15  1  0
  9 11  1  0
 10 12  2  0
 10 13  1  0
 12 16  1  0
 13 17  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2003952

   5-amino-4-(2-hydroxypropan-2-yl)-3-phenyl-1H-pyridazin-6-one

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: 245.28

Molecular Weight (Monoisotopic): 245.1164

AlogP: 1.25

#Rotatable Bonds: 2

Polar Surface Area: 92.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.67

CX Basic pKa: ┄

CX LogP: 0.29

CX LogD: 0.29

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -0.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays