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

ID: ALA1202247

PubChem CID: 49860049

Max Phase: Preclinical

Molecular Formula: C20H26BrNO

Molecular Weight: 295.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CCCN(Cc1ccccc1)C1CCc2cccc(O)c2C1

Standard InChI:  InChI=1S/C20H25NO.BrH/c1-2-13-21(15-16-7-4-3-5-8-16)18-12-11-17-9-6-10-20(22)19(17)14-18;/h3-10,18,22H,2,11-15H2,1H3;1H

Standard InChI Key:  DTTWCPAYCZKKKA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.0929    2.2545    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.5506    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    1.5113    0.0000 C   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
   -3.9091    1.5019    0.0000 N   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
   -5.2049    3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2047    5.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5036    6.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8028    5.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041    3.0062    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
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
 22 23  1  0
 23 13  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: 295.43

Molecular Weight (Monoisotopic): 295.1936

AlogP: 4.16

#Rotatable Bonds: 5

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: 10.56

CX Basic pKa: 9.69

CX LogP: 4.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.89

Np Likeness Score: -0.61

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