ID: ALA3342868

Max Phase: Preclinical

Molecular Formula: C25H32ClN3O5S

Molecular Weight: 522.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CC2COC3(CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)O2)CC1

Standard InChI:  InChI=1S/C25H32ClN3O5S/c1-32-24-5-3-2-4-23(24)28-16-14-27(15-17-28)18-21-19-33-25(34-21)10-12-29(13-11-25)35(30,31)22-8-6-20(26)7-9-22/h2-9,21H,10-19H2,1H3

Standard InChI Key:  POAIEWIIIXKJRN-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: 522.07

Molecular Weight (Monoisotopic): 521.1751

AlogP: 3.07

#Rotatable Bonds: 6

Polar Surface Area: 71.55

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.32

CX LogP: 3.95

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -1.34

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