ID: ALA326466

Max Phase: Preclinical

Molecular Formula: C20H25N

Molecular Weight: 279.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C[C@H]1C2CCC(C2)[C@@H]1c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C20H25N/c1-21(2)13-19-16-8-10-18(12-16)20(19)17-9-7-14-5-3-4-6-15(14)11-17/h3-7,9,11,16,18-20H,8,10,12-13H2,1-2H3/t16?,18?,19-,20-/m0/s1

Standard InChI Key:  NWCPOGFPLUASJD-QUDVFMAMSA-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: 279.43

Molecular Weight (Monoisotopic): 279.1987

AlogP: 4.53

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.84

CX LogP: 4.38

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: 0.22

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]

2. Morphy R, Rankovic Z..  (2005)  Designed multiple ligands. An emerging drug discovery paradigm.,  48  (21): [PMID:16220969] [10.1021/jm058225d]

3. Subbaiah MAM..  (2018)  Triple Reuptake Inhibitors as Potential Therapeutics for Depression and Other Disorders: Design Paradigm and Developmental Challenges.,  61  (6): [PMID:28731336] [10.1021/acs.jmedchem.6b01827]

Source

Source(1):

• Scientific Literature