ID: ALA6627

Max Phase: Preclinical

Molecular Formula: C19H22N2

Molecular Weight: 278.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN2CC(c3ccccc3)c3ccccc3C2C1

Standard InChI:  InChI=1S/C19H22N2/c1-20-11-12-21-13-18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)19(21)14-20/h2-10,18-19H,11-14H2,1H3

Standard InChI Key:  JWDCLQHNIUCQJT-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: 278.40

Molecular Weight (Monoisotopic): 278.1783

AlogP: 3.12

#Rotatable Bonds: 1

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.19

CX LogP: 3.36

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -0.19

References

1. Griffith RC, Gentile RJ, Robichaud RC, Frankenheim J..  (1984)  cis-1,3,4,6,7,11b-Hexahydro-2-methyl-7-phenyl-2H-pyrazino[2,1-a] isoquinoline: a new atypical antidepressant.,  27  (8): [PMID:6747997] [10.1021/jm00374a011]

2. Griffith RC, Gentile RJ, Robichaud RC, Frankenheim J..  (1984)  cis-1,3,4,6,7,11b-Hexahydro-2-methyl-7-phenyl-2H-pyrazino[2,1-a] isoquinoline: a new atypical antidepressant.,  27  (8): [PMID:6747997] [10.1021/jm00374a011]

3. Griffith RC, Gentile RJ, Robichaud RC, Frankenheim J..  (1984)  cis-1,3,4,6,7,11b-Hexahydro-2-methyl-7-phenyl-2H-pyrazino[2,1-a] isoquinoline: a new atypical antidepressant.,  27  (8): [PMID:6747997] [10.1021/jm00374a011]

4. Griffith RC, Gentile RJ, Robichaud RC, Frankenheim J..  (1984)  cis-1,3,4,6,7,11b-Hexahydro-2-methyl-7-phenyl-2H-pyrazino[2,1-a] isoquinoline: a new atypical antidepressant.,  27  (8): [PMID:6747997] [10.1021/jm00374a011]

Source

Source(1):

• Scientific Literature