7-(Butyl-propyl-amino)-5,6,7,8-tetrahydro-naphthalen-1-ol hydrobromide

ID: ALA1204120

Cas Number: 81185-38-8

PubChem CID: 52945358

Max Phase: Preclinical

Molecular Formula: C17H28BrNO

Molecular Weight: 261.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CCCCN(CCC)C1CCc2cccc(O)c2C1

Standard InChI:  InChI=1S/C17H27NO.BrH/c1-3-5-12-18(11-4-2)15-10-9-14-7-6-8-17(19)16(14)13-15;/h6-8,15,19H,3-5,9-13H2,1-2H3;1H

Standard InChI Key:  RIXXAMWXXPLCHE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5 12  1  0
  6 13  1  0
  7  8  2  0
  7  9  1  0
  8 15  1  0
  9 18  2  0
 10 11  1  0
 10 15  1  0
 11 16  1  0
 12 19  1  0
 13 19  1  0
 14 16  1  0
 14 17  1  0
 15 17  2  0
 16 19  1  0
 17 18  1  0
 18 20  1  0
M  END

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: 261.41

Molecular Weight (Monoisotopic): 261.2093

AlogP: 3.76

#Rotatable Bonds: 6

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: 10.73

CX LogP: 3.97

CX LogD: 1.89

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: -0.46

References

1. Arvidsson LE, Hacksell U, Johansson AM, Nilsson JL, Lindberg P, Sanchez D, Wikström H, Svensson K, Hjorth S, Carlsson A..  (1984)  8-Hydroxy-2-(alkylamino)tetralins and related compounds as central 5-hydroxytryptamine receptor agonists.,  27  (1): [PMID:6418888] [10.1021/jm00367a009]

Source

Source(1):

• Scientific Literature