ID: ALA1203296

Max Phase: Preclinical

Molecular Formula: C23H30ClN3O6S2

Molecular Weight: 507.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccc(CCN2CCC3(CC2)CC(=O)c2cc(NS(C)(=O)=O)ccc2O3)cc1.Cl

Standard InChI:  InChI=1S/C23H29N3O6S2.ClH/c1-33(28,29)24-18-5-3-17(4-6-18)9-12-26-13-10-23(11-14-26)16-21(27)20-15-19(25-34(2,30)31)7-8-22(20)32-23;/h3-8,15,24-25H,9-14,16H2,1-2H3;1H

Standard InChI Key:  LWHLWTQBPYFLMS-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: 507.63

Molecular Weight (Monoisotopic): 507.1498

AlogP: 2.47

#Rotatable Bonds: 7

Polar Surface Area: 121.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.78

CX Basic pKa: 8.09

CX LogP: -0.09

CX LogD: -0.76

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.59

Np Likeness Score: -0.76

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