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

ID: ALA1202246

Cas Number: 81185-37-7

PubChem CID: 49860048

Max Phase: Preclinical

Molecular Formula: C15H24BrNO

Molecular Weight: 233.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CCCN(CC)C1CCc2cccc(O)c2C1

Standard InChI:  InChI=1S/C15H23NO.BrH/c1-3-10-16(4-2)13-9-8-12-6-5-7-15(17)14(12)11-13;/h5-7,13,17H,3-4,8-11H2,1-2H3;1H

Standard InChI Key:  KMQOCIQQEGZQTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.0929    1.8798    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    4.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2490    1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
 17 18  1  0
 18  8  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: 233.35

Molecular Weight (Monoisotopic): 233.1780

AlogP: 2.98

#Rotatable Bonds: 4

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: 10.57

CX Basic pKa: 9.69

CX LogP: 3.17

CX LogD: 1.17

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: -0.52

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