SID103163199

ID: ALA2362616

PubChem CID: 49795556

Max Phase: Preclinical

Molecular Formula: C19H24ClNO3

Molecular Weight: 349.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C(=O)O)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1

Standard InChI:  InChI=1S/C19H24ClNO3/c1-18(17(23)24)9-4-12-21(13-18)16(22)19(10-2-3-11-19)14-5-7-15(20)8-6-14/h5-8H,2-4,9-13H2,1H3,(H,23,24)

Standard InChI Key:  ARMUJRANUXUGPD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.1401   -3.2248    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -0.4977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -1.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -2.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7045   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8568   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515   -1.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -1.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -0.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691   -2.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0
  2  7  2  0
  3 19  2  0
  4 19  1  0
  5  7  1  0
  5 12  1  0
  5 13  1  0
  6  7  1  0
  6  8  1  0
  6 10  1  0
  6 11  1  0
  8 14  2  0
  8 15  1  0
  9 12  1  0
  9 18  1  0
  9 19  1  0
  9 23  1  0
 10 16  1  0
 11 17  1  0
 13 20  1  0
 14 21  1  0
 15 22  2  0
 16 17  1  0
 18 20  1  0
 21 24  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362616

   1-[1-(4-Chlorophenyl)cyclopentanecarbonyl]-3-methylpiperidine-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: 349.86

Molecular Weight (Monoisotopic): 349.1445

AlogP: 3.87

#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: 4.35

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 1.24

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.90

Np Likeness Score: -0.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays