ID: ALA3342862

Max Phase: Preclinical

Molecular Formula: C26H39N3O4

Molecular Weight: 457.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCCC4)CC3)O2)CC1

Standard InChI:  InChI=1S/C26H39N3O4/c1-31-24-10-6-5-9-23(24)28-17-15-27(16-18-28)19-22-20-32-26(33-22)11-13-29(14-12-26)25(30)21-7-3-2-4-8-21/h5-6,9-10,21-22H,2-4,7-8,11-20H2,1H3

Standard InChI Key:  OKPOTQGIJMVOCK-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: 457.62

Molecular Weight (Monoisotopic): 457.2941

AlogP: 3.13

#Rotatable Bonds: 5

Polar Surface Area: 54.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.32

CX LogP: 3.85

CX LogD: 3.59

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.68

Np Likeness Score: -0.99

References

1. Franchini S, Battisti UM, Baraldi A, Prandi A, Fossa P, Cichero E, Tait A, Sorbi C, Marucci G, Cilia A, Pirona L, Brasili L..  (2014)  Structure-affinity/activity relationships of 1,4-dioxa-spiro[4.5]decane based ligands at α1 and 5-HT1A receptors.,  87  [PMID:25261823] [10.1016/j.ejmech.2014.09.070]

Source

Source(1):

• Scientific Literature