SID26731303

ID: ALA1604457

Cas Number: 655223-65-7

PubChem CID: 2803155

Max Phase: Preclinical

Molecular Formula: C18H22ClNO3

Molecular Weight: 335.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1CCC(=O)N(C2CCCCC2)C1c1ccccc1Cl

Standard InChI:  InChI=1S/C18H22ClNO3/c19-15-9-5-4-8-13(15)17-14(18(22)23)10-11-16(21)20(17)12-6-2-1-3-7-12/h4-5,8-9,12,14,17H,1-3,6-7,10-11H2,(H,22,23)

Standard InChI Key:  DDXHUKKFOWCFKU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.1236    0.2841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -3.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -2.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -1.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -1.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -2.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -1.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2  9  2  0
  3 13  2  0
  4 13  1  0
  5  6  1  0
  5  9  1  0
  5 10  1  0
  6  7  1  0
  6  8  1  0
  7 12  1  0
  7 13  1  0
  8 11  1  0
  8 15  2  0
  9 14  1  0
 10 16  1  0
 10 17  1  0
 11 18  2  0
 12 14  1  0
 15 19  1  0
 16 21  1  0
 17 22  1  0
 18 20  1  0
 19 20  2  0
 21 23  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604457

   2-(2-Chlorophenyl)-1-cyclohexyl-6-oxopiperidine-3-carboxylic acid

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: 335.83

Molecular Weight (Monoisotopic): 335.1288

AlogP: 4.04

#Rotatable Bonds: 3

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.37

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 0.75

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -0.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays