ORP-101


Synonyms	Buprenorphine dimer Orp-101
Status
Molecule Category	UNKNOWN
UNII	SE6KE496VO


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Bioactivity

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


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

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).