N-(1,3-diphenyl-1H-pyrazol-5-yl)nonanamide

ID: ALA3978838

PubChem CID: 117649185

Max Phase: Preclinical

Molecular Formula: C24H29N3O

Molecular Weight: 375.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C24H29N3O/c1-2-3-4-5-6-13-18-24(28)25-23-19-22(20-14-9-7-10-15-20)26-27(23)21-16-11-8-12-17-21/h7-12,14-17,19H,2-6,13,18H2,1H3,(H,25,28)

Standard InChI Key:  RPPQCOFPEYZKET-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.1233  -10.8303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047  -11.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4542  -10.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704  -10.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505  -10.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320  -12.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325  -12.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594  -13.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850  -13.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850  -13.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547  -12.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477   -9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -8.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -8.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -8.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -9.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435  -11.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323  -10.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216  -10.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361   -9.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2146  -10.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0038  -10.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968   -9.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3861   -9.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749   -9.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7642   -9.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3571   -9.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  2  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  5 12  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3978838

   N-(2,5-diphenylpyrazol-3-yl)nonanamide

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: 375.52

Molecular Weight (Monoisotopic): 375.2311

AlogP: 6.23

#Rotatable Bonds: 10

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.73

CX Basic pKa: 1.38

CX LogP: 6.79

CX LogD: 6.79

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -1.32

References

1.  (2014)  Method for selectively inhibiting ACAT1 in the treatment of neurodegenerative diseases, 

Source

Source(1):

• Patent Bioactivity Data