ID: ALA3342863

Max Phase: Preclinical

Molecular Formula: C24H36N4O4

Molecular Weight: 444.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCN4)CC3)O2)CC1

Standard InChI:  InChI=1S/C24H36N4O4/c1-30-22-7-3-2-6-21(22)27-15-13-26(14-16-27)17-19-18-31-24(32-19)8-11-28(12-9-24)23(29)20-5-4-10-25-20/h2-3,6-7,19-20,25H,4-5,8-18H2,1H3

Standard InChI Key:  PCMIZIOZMQFVGQ-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: 444.58

Molecular Weight (Monoisotopic): 444.2737

AlogP: 1.30

#Rotatable Bonds: 5

Polar Surface Area: 66.51

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.82

CX LogP: 1.87

CX LogD: -0.75

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.73

Np Likeness Score: -0.71

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