UFP-512   Click here for help

GtoPdb Ligand ID: 9006

Synonyms: H-Dmt-Tic-NH-CH(CH2-COOH)-Bid
Compound class: Synthetic organic
Comment: UFP-512 is a selective δ opioid receptor agonist, with anxiolytic- and antidepressant-like activities in mice [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 10
Topological polar surface area 161.64
Molecular weight 555.25
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1cc(C)c(c(c1)C)CC(C(=O)N1Cc2ccccc2CC1C(=O)NC(c1[nH]c2c(n1)cccc2)CC(=O)O)N
Isomeric SMILES Oc1cc(C)c(c(c1)C)C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](c1[nH]c2c(n1)cccc2)CC(=O)O)N
InChI InChI=1S/C31H33N5O5/c1-17-11-21(37)12-18(2)22(17)14-23(32)31(41)36-16-20-8-4-3-7-19(20)13-27(36)30(40)35-26(15-28(38)39)29-33-24-9-5-6-10-25(24)34-29/h3-12,23,26-27,37H,13-16,32H2,1-2H3,(H,33,34)(H,35,40)(H,38,39)/t23-,26-,27-/m0/s1
InChI Key USVQTDLSVBRMCR-YGPDHOBYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid
Synonyms Click here for help
H-Dmt-Tic-NH-CH(CH2-COOH)-Bid
Database Links Click here for help
BindingDB Ligand 50272169
ChEMBL Ligand CHEMBL442577
GtoPdb PubChem SID 310264784
PubChem CID 10918703
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