ID: ALA3819463

Max Phase: Preclinical

Molecular Formula: C21H32N2O

Molecular Weight: 328.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@H]1CC[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccccc1

Standard InChI:  InChI=1S/C21H32N2O/c24-21-12-11-19-15-23(14-18-9-5-2-6-10-18)20(21)16-22(19)13-17-7-3-1-4-8-17/h1,3-4,7-8,18-21,24H,2,5-6,9-16H2/t19-,20+,21-/m0/s1

Standard InChI Key:  GUJSXXTXLGLOJZ-HBMCJLEFSA-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: 328.50

Molecular Weight (Monoisotopic): 328.2515

AlogP: 3.28

#Rotatable Bonds: 4

Polar Surface Area: 26.71

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.22

CX LogP: 3.77

CX LogD: 1.95

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.92

Np Likeness Score: -0.21

References

1. Weber F, Brune S, Börgel F, Lange C, Korpis K, Bednarski PJ, Laurini E, Fermeglia M, Pricl S, Schepmann D, Wünsch B..  (2016)  Rigidity versus Flexibility: Is This an Issue in σ1 Receptor Ligand Affinity and Activity?,  59  (11): [PMID:27156565] [10.1021/acs.jmedchem.6b00585]

Source

Source(1):

• Scientific Literature