ID: ALA2441066

Max Phase: Preclinical

Molecular Formula: C10H12N2O2S

Molecular Weight: 224.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1(=O)NCN(C2CC2)c2ccccc21

Standard InChI:  InChI=1S/C10H12N2O2S/c13-15(14)10-4-2-1-3-9(10)12(7-11-15)8-5-6-8/h1-4,8,11H,5-7H2

Standard InChI Key:  RNCMFTYXIWRXJD-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: 224.28

Molecular Weight (Monoisotopic): 224.0619

AlogP: 0.90

#Rotatable Bonds: 1

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.36

CX Basic pKa:

CX LogP: 1.32

CX LogD: 1.31

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -0.78

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]

2. Drapier T, Geubelle P, Bouckaert C, Nielsen L, Laulumaa S, Goffin E, Dilly S, Francotte P, Hanson J, Pochet L, Kastrup JS, Pirotte B..  (2018)  Enhancing Action of Positive Allosteric Modulators through the Design of Dimeric Compounds.,  61  (12): [PMID:29775064] [10.1021/acs.jmedchem.8b00250]

Source

Source(1):

• Scientific Literature