ID: ALA341326

Max Phase: Preclinical

Molecular Formula: C20H24N2

Molecular Weight: 292.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1=CC2CCC1C(c1c[nH]c3ccccc13)C2N1CCCC1

Standard InChI:  InChI=1S/C20H24N2/c1-2-6-18-16(5-1)17(13-21-18)19-14-7-9-15(10-8-14)20(19)22-11-3-4-12-22/h1-2,5-7,9,13-15,19-21H,3-4,8,10-12H2

Standard InChI Key:  QSYOYDXUQCIZDG-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: 292.43

Molecular Weight (Monoisotopic): 292.1939

AlogP: 4.31

#Rotatable Bonds: 2

Polar Surface Area: 19.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.95

CX LogP: 3.82

CX LogD: 0.60

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: 0.41

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