ID: ALA1203301

Max Phase: Preclinical

Molecular Formula: C22H27ClN4O5S

Molecular Weight: 458.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccc2c(c1)C(O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2.Cl

Standard InChI:  InChI=1S/C22H26N4O5S.ClH/c1-32(28,29)25-16-3-5-21-17(13-16)20(27)14-22(30-21)7-10-26(11-8-22)9-6-15-2-4-18-19(12-15)24-31-23-18;/h2-5,12-13,20,25,27H,6-11,14H2,1H3;1H

Standard InChI Key:  DTIIARNOWDUZRT-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: 458.54

Molecular Weight (Monoisotopic): 458.1624

AlogP: 2.49

#Rotatable Bonds: 5

Polar Surface Area: 117.79

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.37

CX Basic pKa: 8.68

CX LogP: 0.53

CX LogD: -0.62

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -0.96

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