ID: ALA3342873

Max Phase: Preclinical

Molecular Formula: C20H31N3O5S

Molecular Weight: 425.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H31N3O5S/c1-26-19-6-4-3-5-18(19)22-13-11-21(12-14-22)15-17-16-27-20(28-17)7-9-23(10-8-20)29(2,24)25/h3-6,17H,7-16H2,1-2H3

Standard InChI Key:  BWIJSERURKMDCF-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: 425.55

Molecular Weight (Monoisotopic): 425.1984

AlogP: 0.98

#Rotatable Bonds: 5

Polar Surface Area: 71.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.32

CX LogP: 1.23

CX LogD: 0.97

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.14

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