1-(4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl)-N-phenylpiperidine-4-carboxamide

ID: ALA4547069

PubChem CID: 118450436

Max Phase: Preclinical

Molecular Formula: C21H23N5O

Molecular Weight: 361.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnn(-c2ccncc2N2CCC(C(=O)Nc3ccccc3)CC2)c1

Standard InChI:  InChI=1S/C21H23N5O/c1-16-13-23-26(15-16)19-7-10-22-14-20(19)25-11-8-17(9-12-25)21(27)24-18-5-3-2-4-6-18/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,24,27)

Standard InChI Key:  ZLNJKBZGWZGIQG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.8842   -6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   -7.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879   -7.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   -6.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020   -6.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020   -7.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020   -4.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879   -8.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020   -8.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020   -9.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929  -10.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879   -9.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951   -7.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0111   -8.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   -8.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3021   -8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8935   -7.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2257   -6.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854   -4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857   -3.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -3.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5972   -2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891   -2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1789   -2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817   -3.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  1  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  2  6  1  0
  7  8  2  0
  4  7  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 15 19  2  0
 11 16  1  0
  2 10  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4547069

   1-[4-(4-methylpyrazol-1-yl)pyridin-3-yl]-N-phenylpiperidine-4-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 361.45

Molecular Weight (Monoisotopic): 361.1903

AlogP: 3.43

#Rotatable Bonds: 4

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.45

CX LogP: 2.97

CX LogD: 2.69

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -1.95

References

1.  (2017)  Heterocyclic compounds having cholesterol 24-hydroxylase activity, 

Source

Source(1):

• Patent Bioactivity Data