ID: ALA3342876

Max Phase: Preclinical

Molecular Formula: C24H38N4O4

Molecular Weight: 446.59

Molecule Type: Small molecule

Representations

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

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

Standard InChI Key:  MUMWILQJBILXOV-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: 4

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: 2.68

CX LogD: 2.42

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.77

Np Likeness Score: -1.09

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