ChemicalBook CAS DataBase List 1346233-68-8

1346233-68-8

Name	3,5-Dichloro-N-[[(1α,5α,6-exo,6α)-3-(3,3-diMethylbutyl)-3-azabicyclo[3.1.0]hex-6-yl]Methyl]-benzaMide
CAS	1346233-68-8
Molecular Formula	C19H26Cl2N2O
MDL Number	MFCD23704169
Molecular Weight	369.33
MOL File	1346233-68-8.mol

Chemical Properties

Boiling point	455.5±35.0 °C(Predicted)
density	1.184±0.06 g/cm3(Predicted)
storage temp.	2-8°C
solubility	DMSO: soluble10mg/mL (clear solution)
form	powder
pka	13.65±0.46(Predicted)
color	white to beige
InChI	1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15-,16-,17+
InChIKey	GSJIGYLGKSBYBC-OSYLJGHBSA-N
SMILES	CC(C)(C)CCN1C[C@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@H]2C1

Safety Data

Symbol(GHS)	GHS07
Signal word	Warning
Hazard statements	H319
Precautionary statements	P264-P280-P305+P351+P338-P337+P313P
WGK Germany	3
Storage Class	11 - Combustible Solids

Hazard Information

Uses

This compound, referred to as ML218, is a centrally active calcium channel inhibitor with potential applications to treatment of pain, epilepsy and neurological disorders through further study.

Definition

ChEBI: 3,5-dichloro-N-[[(1S,5R)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide is an organohalogen compound and a carbonyl compound.

Biological Activity

ML218 (CID 45115620) is a potent and selective T-Type (Cav3.1Cav3.2Cav3.3) calcium channel inhibitor (Cav3.2IC50 = 150 nM in Ca2+ flux; Cav3.2 IC50 = 310 nM and Cav3.3 IC50 = 270 nM with good Drug metabolism/Pharmacokinetics. In a panel of 68 GPCRsion channels and transportersML218 was found to bind significantly only two other targets (sodium channel site 2 and sigma 1) and had no significant inhibition of L- or N-type calcium channelsKATP or hERG potassium channels. It showed robust inhibition of calcium current in STN neurons and was orally active in a rodent model of Parkinson′s Disease.

in vivo

ML218 (0.03-30 mg/kg; oral administration; once; male Sprague-Dawley rats) treatment reverses cataleptic behavior in rats induced by a 0.75 mg/kg dose of haloperidol^[1].
Free brain and plasma concentrations of ML218 increases in a dose proportional manner across the dose range (3 mg/kg: [plasma] = 98 nM, [brain] = 1.66 μM; 10 mg/kg: [plasma] = 282 nM, [brain] = 5.03 μM; 30 mg/kg: 1.2 μM, [brain] = 17.7 μM)^[1].
Noncompartmental pharmacokinetic analysis indicates ML218 (1 mg/kg, IV) has a mean residence time (MRT) of nearly 7 h, a value which is consistent with its terminal half-life (t_1/2 = 7 h)^[1].

Animal Model:	Male Sprague-Dawley rats (275-299 g) induced by haloperidol^[1]
Dosage:	0.03 mg/kg, 0.1 mg/kg, 0.3 mg/kg, 1 mg/kg, 3 mg/kg, 10 mg/kg, 30 mg/kg
Administration:	Oral administration; once
Result:	Reversed cataleptic behavior in rats induced by a 0.75 mg/kg dose of haloperidol.

IC 50

T-type calcium channel

Spectrum Detail

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