ID: ALA2441073

Max Phase: Preclinical

Molecular Formula: C11H11N3O2S

Molecular Weight: 249.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc2c(c1)S(=O)(=O)NCN2C1CC1

Standard InChI:  InChI=1S/C11H11N3O2S/c12-6-8-1-4-10-11(5-8)17(15,16)13-7-14(10)9-2-3-9/h1,4-5,9,13H,2-3,7H2

Standard InChI Key:  SVXREMVGXFQKRG-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: 249.29

Molecular Weight (Monoisotopic): 249.0572

AlogP: 0.78

#Rotatable Bonds: 1

Polar Surface Area: 73.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa:

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -1.19

References

1. Nørholm AB, Francotte P, Olsen L, Krintel C, Frydenvang K, Goffin E, Challal S, Danober L, Botez-Pop I, Lestage P, Pirotte B, Kastrup JS..  (2013)  Synthesis, pharmacological and structural characterization, and thermodynamic aspects of GluA2-positive allosteric modulators with a 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide scaffold.,  56  (21): [PMID:24131202] [10.1021/jm4012092]

Source

Source(1):

• Scientific Literature