ID: ALA338310

Max Phase: Preclinical

Molecular Formula: C21H26N2O

Molecular Weight: 322.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CC2CCC1C(N1CCCCC1)C2c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C21H26N2O/c24-19-12-14-8-9-16(19)21(23-10-4-1-5-11-23)20(14)17-13-22-18-7-3-2-6-15(17)18/h2-3,6-7,13-14,16,20-22H,1,4-5,8-12H2

Standard InChI Key:  SQIRNABIBUHYJX-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: 322.45

Molecular Weight (Monoisotopic): 322.2045

AlogP: 4.11

#Rotatable Bonds: 2

Polar Surface Area: 36.10

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.86

CX LogP: 3.78

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.90

Np Likeness Score: 0.65

References

1. Schlecht MF, Tsarouhtsis D, Lipovac MN, Debler EA..  (1990)  Synthesis and serotonin binding site studies of some conformationally restricted indolylethylamine analogues based on 2-amino-3-(3'-indolyl)bicyclo[2.2.2]octane.,  33  (1): [PMID:2136918] [10.1021/jm00163a062]

2. Schlecht MF, Tsarouhtsis D, Lipovac MN, Debler EA..  (1990)  Synthesis and serotonin binding site studies of some conformationally restricted indolylethylamine analogues based on 2-amino-3-(3'-indolyl)bicyclo[2.2.2]octane.,  33  (1): [PMID:2136918] [10.1021/jm00163a062]

Source

Source(1):

• Scientific Literature