1-(1-Thiophen-2-yl-cyclohexyl)-1,2,3,6-tetrahydro-pyridine

ID: ALA307113

Cas Number: 111318-13-9

PubChem CID: 399892

Max Phase: Preclinical

Molecular Formula: C15H21NS

Molecular Weight: 247.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1=CCN(C2(c3cccs3)CCCCC2)CC1

Standard InChI:  InChI=1S/C15H21NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h2,5,7-8,13H,1,3-4,6,9-12H2

Standard InChI Key:  NDTNWLZCHFUWIS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.4542   -3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -3.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8375   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -2.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0417   -1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -1.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  3  2  0
  6  4  1  0
  7  5  1  0
  8 10  1  0
  9 14  1  0
 10  2  1  0
 11  2  1  0
 12  1  1  0
 13  1  1  0
 14 11  1  0
 15 13  1  0
 16 12  1  0
 17 15  1  0
 17 16  1  0
  6  7  2  0
  9  8  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA307113

   1,2,3,6-Tetrahydro-1-[1-(2-thienyl)cyclohexyl]pyridine

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: 247.41

Molecular Weight (Monoisotopic): 247.1395

AlogP: 4.17

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.59

CX LogP: 4.19

CX LogD: 2.02

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: -0.25

References

1. Thurkauf A, de Costa B, Mattson MV, France CP, Price MT, Olney JW, Woods JH, Jacobson AE, Rice KC..  (1990)  Synthesis, phencyclidine-like pharmacology, and antiischemic potential of meta-substituted 1-(1-phenylcyclohexyl)-1,2,3,6-tetrahydropyridines.,  33  (8): [PMID:2374147] [10.1021/jm00170a027]

Source

Source(1):

• Scientific Literature