ID: ALA3342872

Max Phase: Preclinical

Molecular Formula: C23H31N3O5S2

Molecular Weight: 493.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4cccs4)CC3)O2)CC1

Standard InChI:  InChI=1S/C23H31N3O5S2/c1-29-21-6-3-2-5-20(21)25-14-12-24(13-15-25)17-19-18-30-23(31-19)8-10-26(11-9-23)33(27,28)22-7-4-16-32-22/h2-7,16,19H,8-15,17-18H2,1H3

Standard InChI Key:  BHUCMEWUSAGOPR-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: 493.65

Molecular Weight (Monoisotopic): 493.1705

AlogP: 2.48

#Rotatable Bonds: 6

Polar Surface Area: 71.55

Molecular Species: NEUTRAL

HBA: 8

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: 3.30

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.55

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