ID: ALA1203299

Max Phase: Preclinical

Molecular Formula: C22H27ClN2O4S

Molecular Weight: 414.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccc3)CC1)O2.Cl

Standard InChI:  InChI=1S/C22H26N2O4S.ClH/c1-29(26,27)23-18-7-8-21-19(15-18)20(25)16-22(28-21)10-13-24(14-11-22)12-9-17-5-3-2-4-6-17;/h2-8,15,23H,9-14,16H2,1H3;1H

Standard InChI Key:  WNAZKEWVTMUQKO-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: 414.53

Molecular Weight (Monoisotopic): 414.1613

AlogP: 3.10

#Rotatable Bonds: 5

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.93

CX Basic pKa: 8.16

CX LogP: 1.55

CX LogD: 0.82

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.81

Np Likeness Score: -0.87

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