ID: ALA1204312

Max Phase: Preclinical

Molecular Formula: C21H28ClN3O5S

Molecular Weight: 415.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccn3)CC1)O2.Cl.O

Standard InChI:  InChI=1S/C21H25N3O4S.ClH.H2O/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16;;/h2-6,10,14,23H,7-9,11-13,15H2,1H3;1H;1H2

Standard InChI Key:  QBVBTGXBVDCIHL-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: 415.52

Molecular Weight (Monoisotopic): 415.1566

AlogP: 2.50

#Rotatable Bonds: 5

Polar Surface Area: 88.60

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: 7.66

CX LogP: 0.46

CX LogD: 0.01

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.81

Np Likeness Score: -1.29

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