MDMB-Fubinaca   

GtoPdb Ligand ID: 10178

Synonyms: Fub-mdmb | Mdmb-bz-F | Mdmb-fub
Compound class: Synthetic organic
Comment: MDMB-Fubinaca is an extremely potent, synthetic cannabinoid CB1/CB2 receptor agonist [2]. Cryo-EM of the ligand-receptor complex shows that it locks the CB1 receptor in an active conformation [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 73.22
Molecular weight 397.18
XLogP 4.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)C(C(C)(C)C)NC(=O)c1nn(c2c1cccc2)Cc1ccc(cc1)F
Isomeric SMILES COC(=O)[C@H](C(C)(C)C)NC(=O)c1nn(c2c1cccc2)Cc1ccc(cc1)F
InChI InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)/t19-/m1/s1
InChI Key RFCDVEHNYDVCMU-LJQANCHMSA-N
Classification
Compound class Synthetic organic
IUPAC Name
methyl (2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoate
Synonyms
Fub-mdmb | Mdmb-bz-F | Mdmb-fub
Database Links
GtoPdb PubChem SID 381118888
PubChem CID 119025665
RCSB PDB Ligand KCA
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