N-nonyl-1,3-diphenyl-1H-pyrazol-5-amine

ID: ALA3976360

PubChem CID: 117649186

Max Phase: Preclinical

Molecular Formula: C24H31N3

Molecular Weight: 361.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCNc1cc(-c2ccccc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C24H31N3/c1-2-3-4-5-6-7-14-19-25-24-20-23(21-15-10-8-11-16-21)26-27(24)22-17-12-9-13-18-22/h8-13,15-18,20,25H,2-7,14,19H2,1H3

Standard InChI Key:  VZNUUKKRUURWGP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.2937  -16.4020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751  -16.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247  -16.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408  -15.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210  -15.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024  -17.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029  -18.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298  -18.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555  -19.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555  -18.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252  -18.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182  -14.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259  -14.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194  -13.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051  -13.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999  -14.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083  -15.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139  -16.5845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028  -16.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920  -16.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850  -15.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1743  -15.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7672  -15.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565  -15.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1453  -14.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346  -15.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5276  -14.6496    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
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3976360

   N-nonyl-2,5-diphenylpyrazol-3-amine

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: 361.53

Molecular Weight (Monoisotopic): 361.2518

AlogP: 6.70

#Rotatable Bonds: 11

Polar Surface Area: 29.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.93

CX LogP: 7.20

CX LogD: 7.20

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.38

Np Likeness Score: -1.15

References

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

Source

Source(1):

• Patent Bioactivity Data