ID: ALA3819588

Max Phase: Preclinical

Molecular Formula: C26H34N2O

Molecular Weight: 390.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H]1CN2Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C26H34N2O/c29-26-15-24-18-28(17-20-7-3-1-4-8-20)25(26)19-27(24)16-21-11-13-23(14-12-21)22-9-5-2-6-10-22/h2,5-6,9-14,20,24-26,29H,1,3-4,7-8,15-19H2/t24-,25+,26-/m0/s1

Standard InChI Key:  IXTSJHJQHRFZQZ-NXCFDTQHSA-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: 390.57

Molecular Weight (Monoisotopic): 390.2671

AlogP: 4.55

#Rotatable Bonds: 5

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: 8.73

CX LogP: 4.90

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.81

Np Likeness Score: -0.10

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