ID: ALA1204311

Max Phase: Preclinical

Molecular Formula: C20H23ClN2O2

Molecular Weight: 322.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C1CC2(CCN(CCc3ccccn3)CC2)Oc2ccccc21

Standard InChI:  InChI=1S/C20H22N2O2.ClH/c23-18-15-20(24-19-7-2-1-6-17(18)19)9-13-22(14-10-20)12-8-16-5-3-4-11-21-16;/h1-7,11H,8-10,12-15H2;1H

Standard InChI Key:  KWZCAHNATLSLPA-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: 322.41

Molecular Weight (Monoisotopic): 322.1681

AlogP: 3.12

#Rotatable Bonds: 3

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.65

CX LogP: 2.09

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.87

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