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ML 190

CAT: 0931-T22995-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T22995-07Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1355244-02-8
Target
Opioid Receptor
Related Pathways
Endocrinology/Hormones, GPCR/G Protein, Neuroscience
Purity
0.9988
Bioactivity
ML 190 is a potent and selective κ opioid receptor (KOR) antagonist (Ki=129 nM), exhibiting an IC50=150 nM in β-arrestin assays, suitable for studying drug addiction.
Smiles
COc1ccc(cc1)N1CCN(CCCNC(=O)Cn2c3nccc(C)c3n3cccc3c2=O)CC1
Molecular Formula
C27H32N6O3
Molecular Weight
488.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(3-(4-(4-Methoxyphenyl)piperazin-1-yl)propyl)-2-(1-methyl-6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)acetamide

LSM-2536 is a member of piperazines.

CAS Number1355244-02-8
PubChem CID44665680
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(13-methyl-7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-yl)acetamide
Molecular FormulaC27H32N6O3
Molecular Weight488.6
XLogP2.7
Topological Polar Surface Area82.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity752
SMILES
CC1=C2C(=NC=C1)N(C(=O)C3=CC=CN32)CC(=O)NCCCN4CCN(CC4)C5=CC=C(C=C5)OC
InChI
InChI=1S/C27H32N6O3/c1-20-10-12-29-26-25(20)32-14-3-5-23(32)27(35)33(26)19-24(34)28-11-4-13-30-15-17-31(18-16-30)21-6-8-22(36-2)9-7-21/h3,5-10,12,14H,4,11,13,15-19H2,1-2H3,(H,28,34)
InChIKey
PMTIWRPLQBVEMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(3-(4-(4-Methoxyphenyl)piperazin-1-yl)propyl)-2-(1-methyl-6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)acetamide
CAS: 1355244-02-8
CID: 44665680
Formula: C27H32N6O3
MW: 488.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.6
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass488.25358890
Monoisotopic Mass488.25358890
Topological Polar Surface Area82.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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