General Information of the Compound
Compound ID
CP0146697
Compound Name
(S)-1-[(S)-2-[2-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-acetylamino]-3-(4-hydroxy-phenyl)-propionyl]-pyrrolidine-2-carboxylic acid ((S)-1-carbamoyl-2-hydroxy-ethyl)-amide
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Synonyms
2SEC01B703
77614-16-5
AC1NUNYZ
CHEMBL278789
DERMORPHIN
DERMORPHIN ACETATE
DTXSID40228281
Dermorphin
H-Tyr-D-ala-phe-gly-tyr-pro-ser-NH2
HY-P0244
SCHEMBL237169
Tyr-Ala-Phe-Gly-Tyr-Pro-Ser
Tyr-D-Ala-Phe-Gly-Tyr-Pro-Ser-NH2
Tyrosyl-alanyl-phenylalanyl-glycyl-tyrosyl-prolyl-serinamide
UNII-2SEC01B703
YAFGYPS-NH2
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Structure
Formula
C40H50N8O10
Molecular Weight
802.886
Canonical SMILES
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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InChI
InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1
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InChIKey
FHZPGIUBXYVUOY-VWGYHWLBSA-N
CAS
77614-16-5
Physicochemical Property
logP
-2.0031
Rotatable Bonds
19
Heavy Atom Count
58
Polar Areas
295.61
Hydrogen Bond Donor Count
10
Hydrogen Bond Acceptor Count
11
Complexity
58

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5485199
SID: 15337522
ChEMBL ID
CHEMBL278789
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 197 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 295 nM
2 Ki = 929 nM
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  2
1
EC50 = 81.28 nM
   TI
   LI
   LO
   TS
2
EC50 = 128.82 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 0.72 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 1.585 nM
   TI
   LI
   LO
   TS
2
Ki = 19.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.4 nM
2 Ki = 0.54 nM
Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( DERMORPHIN )
Drug Name DERMORPHIN
Target(s)
Opioid receptor delta (OPRD1)
Inhibitor
Opioid receptor mu (MOP)
Inhibitor