ID: ALA1203302

Max Phase: Preclinical

Molecular Formula: C22H26ClN3O6S

Molecular Weight: 459.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccc([N+](=O)[O-])cc3)CC1)O2.Cl

Standard InChI:  InChI=1S/C22H25N3O6S.ClH/c1-32(29,30)23-17-4-7-21-19(14-17)20(26)15-22(31-21)9-12-24(13-10-22)11-8-16-2-5-18(6-3-16)25(27)28;/h2-7,14,23H,8-13,15H2,1H3;1H

Standard InChI Key:  NMMVGHQUUOGSNT-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: 459.52

Molecular Weight (Monoisotopic): 459.1464

AlogP: 3.01

#Rotatable Bonds: 6

Polar Surface Area: 118.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.93

CX Basic pKa: 7.66

CX LogP: 1.59

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.10

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