ID: ALA331799

Max Phase: Preclinical

Molecular Formula: C19H23N

Molecular Weight: 265.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCC1C2CCC(C2)C1c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C19H23N/c1-20-12-18-15-7-9-17(11-15)19(18)16-8-6-13-4-2-3-5-14(13)10-16/h2-6,8,10,15,17-20H,7,9,11-12H2,1H3

Standard InChI Key:  PORDAYLSLHLTRQ-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: 265.40

Molecular Weight (Monoisotopic): 265.1830

AlogP: 4.19

#Rotatable Bonds: 3

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.41

CX LogP: 4.00

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: 0.71

References

1. Axford L, Boot JR, Hotten TM, Keenan M, Martin FM, Milutinovic S, Moore NA, O'Neill MF, Pullar IA, Tupper DE, Van Belle KR, Vivien V..  (2003)  Bicyclo[2.2.1]heptanes as novel triple re-uptake inhibitors for the treatment of depression.,  13  (19): [PMID:12951108] [10.1016/s0960-894x(03)00660-7]

Source

Source(1):

• Scientific Literature