ID: ALA1203297

Max Phase: Preclinical

Molecular Formula: C23H26ClN3O4S

Molecular Weight: 439.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc(C#N)cc3)CC1)O2.Cl

Standard InChI:  InChI=1S/C23H25N3O4S.ClH/c1-31(28,29)25-19-6-7-22-20(14-19)21(27)15-23(30-22)9-12-26(13-10-23)11-8-17-2-4-18(16-24)5-3-17;/h2-7,14,25H,8-13,15H2,1H3;1H

Standard InChI Key:  NIXLVHJUBZMPSI-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: 439.54

Molecular Weight (Monoisotopic): 439.1566

AlogP: 2.97

#Rotatable Bonds: 5

Polar Surface Area: 99.50

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.93

CX Basic pKa: 7.93

CX LogP: 1.50

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.77

Np Likeness Score: -1.12

References

1. Elliott JM, Selnick HG, Claremon DA, Baldwin JJ, Buhrow SA, Butcher JW, Habecker CN, King SW, Lynch JJ, Phillips BT..  (1992)  4-Oxospiro[benzopyran-2,4'-piperidines] as class III antiarrhythmic agents. Pharmacological studies on 3,4-dihydro-1'-[2-(benzofurazan-5-yl)- ethyl]-6-methanesulfonamidospiro[(2H)-1-benzopyran-2,4'-piperidin]-4-on e (L-691,121).,  35  (21): [PMID:1433205] [10.1021/jm00099a028]

Source

Source(1):

• Scientific Literature