N,N-dimethyl-1-(4-(5-methyl-1,3-oxazol-2-yl)pyridin-3-yl)piperidine-4-carboxamide

ID: ALA4546861

PubChem CID: 118450781

Max Phase: Preclinical

Molecular Formula: C17H22N4O2

Molecular Weight: 314.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(-c2ccncc2N2CCC(C(=O)N(C)C)CC2)o1

Standard InChI:  InChI=1S/C17H22N4O2/c1-12-10-19-16(23-12)14-4-7-18-11-15(14)21-8-5-13(6-9-21)17(22)20(2)3/h4,7,10-11,13H,5-6,8-9H2,1-3H3

Standard InChI Key:  NRVUXFJRRGZAMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   10.6581   -8.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9482   -7.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9482   -6.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581   -6.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680   -6.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680   -7.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581   -5.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680   -5.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9482   -5.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2384   -5.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9482   -4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581   -8.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9482   -9.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9482  -10.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581  -10.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680  -10.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3680   -9.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0779   -8.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8167   -9.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3656   -8.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9529   -7.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1604   -8.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1828   -8.7894    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  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
 13 12  1  0
 13 14  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 12 17  2  0
 17 18  1  0
 19 18  1  0
 19 20  1  0
 21 20  2  0
 22 21  1  0
 18 22  2  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4546861

   N,N-dimethyl-1-[4-(5-methyl-1,3-oxazol-2-yl)pyridin-3-yl]piperidine-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: 314.39

Molecular Weight (Monoisotopic): 314.1743

AlogP: 2.35

#Rotatable Bonds: 3

Polar Surface Area: 62.47

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.49

CX LogP: 0.74

CX LogD: 0.74

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -1.47

References

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

Source

Source(1):

• Patent Bioactivity Data