ORP-101

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Synonyms
Status
Molecule Category Free-form
UNII SE6KE496VO

Structure

InChI Key LEQOVFCHMOTJKU-WJVXOHEGSA-N
Smiles CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(OCCOc5ccc6c7c5O[C@H]5[C@@]8(OC)CC[C@@]9(C[C@@H]8[C@](C)(O)C(C)(C)C)[C@@H](C6)N(CC6CC6)CC[C@]759)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChI
InChI=1S/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,65-9)49-57(55)23-25-61(33-35-11-12-35)43(55)29-37-15-17-39(47(69-49)45(37)57)67-27-28-68-40-18-16-38-30-44-56-20-22-60(66-10,42(32-56)54(8,64)52(4,5)6)50-58(56,46(38)48(40)70-50)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3/t41-,42-,43-,44-,49-,50-,53+,54+,55-,56-,57+,58+,59-,60-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C60H84N2O8
Molecular Weight 961.34
AlogP 9.19
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 102.32
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 70.0

Pharmacology

Mechanism of Action Action Reference
Kappa opioid receptor antagonist ANTAGONIST PubMed Other

Target Conservation

Protein: Mu opioid receptor
Description: Mu-type opioid receptor
Organism : Homo sapiens
P35372 ENSG00000112038
Protein: Kappa opioid receptor
Description: Kappa-type opioid receptor
Organism : Homo sapiens
P41145 ENSG00000082556

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL4594402
FDA SRS SE6KE496VO
PubChem 92042890
SureChEMBL SCHEMBL19231198
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