General Information of the Compound
Compound ID
CP0910923
Compound Name
[Mpa1, D-Tyr(Et)2, D-Tic7, D-Tic9]OT
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Synonyms
CHEMBL434193
[Mpa1, D-Tyr(Et)2, D-Tic7, D-Tic9]OT
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Structure
Formula
C58H77N11O12S2
Molecular Weight
1184.453
Canonical SMILES
CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@@H](C(=O)N3Cc4ccccc4C[C@@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3Cc4ccccc4C[C@@H]3C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
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InChI
InChI=1S/C58H77N11O12S2/c1-6-33(5)50-56(78)63-40(20-21-47(59)70)52(74)64-42(28-48(60)71)53(75)66-44(31-83-82-23-22-49(72)62-41(54(76)67-50)25-34-16-18-39(19-17-34)81-7-2)58(80)69-30-38-15-11-9-13-36(38)27-46(69)55(77)65-43(24-32(3)4)57(79)68-29-37-14-10-8-12-35(37)26-45(68)51(61)73/h8-19,32-33,40-46,50H,6-7,20-31H2,1-5H3,(H2,59,70)(H2,60,71)(H2,61,73)(H,62,72)(H,63,78)(H,64,74)(H,65,77)(H,66,75)(H,67,76)/t33-,40-,41-,42-,43-,44-,45+,46+,50-/m0/s1
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InChIKey
WNQPWZVGNWMXJD-YJDWKIOXSA-N
Physicochemical Property
logP
0.9471
Rotatable Bonds
18
Heavy Atom Count
83
Polar Areas
353.72
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
14
Complexity
83

"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: 44429294
ChEMBL ID
CHEMBL434193
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 25 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( [Mpa1, D-Tyr(Et)2, D-Tic7, D-Tic9]OT )
Drug Name [Mpa1, D-Tyr(Et)2, D-Tic7, D-Tic9]OT
Target(s)
Oxytocin receptor (OTR)
Inhibitor