ID: ALA3342865

Max Phase: Preclinical

Molecular Formula: C21H28F3N3O4

Molecular Weight: 443.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H28F3N3O4/c1-29-18-5-3-2-4-17(18)26-12-10-25(11-13-26)14-16-15-30-20(31-16)6-8-27(9-7-20)19(28)21(22,23)24/h2-5,16H,6-15H2,1H3

Standard InChI Key:  RPHOENXERNUVOJ-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: 443.47

Molecular Weight (Monoisotopic): 443.2032

AlogP: 2.11

#Rotatable Bonds: 4

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: 2.87

CX LogD: 2.61

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.71

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