ID: ALA3342875

Max Phase: Preclinical

Molecular Formula: C24H38N4O4

Molecular Weight: 446.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCNC(=O)N1CCC2(CC1)OCC(CN1CCN(c3ccccc3OC)CC1)O2

Standard InChI:  InChI=1S/C24H38N4O4/c1-3-4-11-25-23(29)28-12-9-24(10-13-28)31-19-20(32-24)18-26-14-16-27(17-15-26)21-7-5-6-8-22(21)30-2/h5-8,20H,3-4,9-19H2,1-2H3,(H,25,29)

Standard InChI Key:  TXHNBTNTYPCQQT-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: 446.59

Molecular Weight (Monoisotopic): 446.2893

AlogP: 2.53

#Rotatable Bonds: 7

Polar Surface Area: 66.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.32

CX LogP: 2.95

CX LogD: 2.69

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -1.15

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