MCL0129   Click here for help

GtoPdb Ligand ID: 1340

Synonyms: MCL-0129 | TCMDC-134847
Compound class: Synthetic organic
Comment: This compound is represented on ChEMBL without specified stereochemistry by CHEMBL362985.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 22.19
Molecular weight 546.37
XLogP 5.82
No. Lipinski's rules broken 2
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Canonical SMILES COc1ccc2c(c1CCCCN1CCN(CC1)CC(c1ccc(cc1)F)N1CCN(CC1)C(C)C)cccc2
Isomeric SMILES COc1ccc2c(c1CCCCN1CCN(CC1)C[C@H](c1ccc(cc1)F)N1CCN(CC1)C(C)C)cccc2
InChI InChI=1S/C34H47FN4O/c1-27(2)38-22-24-39(25-23-38)33(29-11-14-30(35)15-12-29)26-37-20-18-36(19-21-37)17-7-6-10-32-31-9-5-4-8-28(31)13-16-34(32)40-3/h4-5,8-9,11-16,27,33H,6-7,10,17-26H2,1-3H3/t33-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
MC4 receptor Hs Antagonist Antagonist 10.1 pKd - 1
pKd 10.1 [1]