ID: ALA2441068

Max Phase: Preclinical

Molecular Formula: C10H11ClN2O2S

Molecular Weight: 258.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S1(=O)NCN(C2CC2)c2ccc(Cl)cc21

Standard InChI:  InChI=1S/C10H11ClN2O2S/c11-7-1-4-9-10(5-7)16(14,15)12-6-13(9)8-2-3-8/h1,4-5,8,12H,2-3,6H2

Standard InChI Key:  VESNDZCNBSTVHA-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: 258.73

Molecular Weight (Monoisotopic): 258.0230

AlogP: 1.56

#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: 9.61

CX Basic pKa:

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.83

Np Likeness Score: -1.03

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. Francotte P, Nørholm AB, Deva T, Olsen L, Frydenvang K, Goffin E, Fraikin P, de Tullio P, Challal S, Thomas JY, Iop F, Louis C, Botez-Pop I, Lestage P, Danober L, Kastrup JS, Pirotte B..  (2014)  Positive allosteric modulators of 2-amino-3-(3-hydroxy-5-methylisoxazol-4-yl)propionic acid receptors belonging to 4-cyclopropyl-3,4-dihydro-2h-1,2,4-pyridothiadiazine dioxides and diversely chloro-substituted 4-cyclopropyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxides.,  57  (22): [PMID:25375781] [10.1021/jm501268r]

Source

Source(1):

• Scientific Literature