ID: ALA584001

Max Phase: Preclinical

Molecular Formula: C20H21NO

Molecular Weight: 291.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C1CCc2ccccc2C1)C1CC(=O)c2ccccc21

Standard InChI:  InChI=1S/C20H21NO/c1-21(16-11-10-14-6-2-3-7-15(14)12-16)19-13-20(22)18-9-5-4-8-17(18)19/h2-9,16,19H,10-13H2,1H3

Standard InChI Key:  JDSSYTXEXBCUIC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 291.39

Molecular Weight (Monoisotopic): 291.1623

AlogP: 3.80

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.72

CX LogP: 4.03

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -0.12

References

1. Barlow JW, Walsh JJ..  (2010)  Synthesis and evaluation of dimeric 1,2,3,4-tetrahydro-naphthalenylamine and indan-1-ylamine derivatives with mast cell-stabilising and anti-allergic activity.,  45  (1): [PMID:19800715] [10.1016/j.ejmech.2009.09.020]

2. Byrne AJ, Byrne AJ, Barlow JW, Walsh JJ..  (2011)  Synthesis and pharmacological evaluation of the individual stereoisomers of 3-[methyl(1,2,3,4-tetrahydro-2-naphthalenyl)amino]-1-indanone, a potent mast cell stabilising agent.,  21  (4): [PMID:21273065] [10.1016/j.bmcl.2010.12.095]

Source

Source(1):

• Scientific Literature