General Information of the Compound
Compound ID
CP0920102
Compound Name
[Mpa1, D-Tic2, Aib7]OT
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Synonyms
CHEMBL394268
[Mpa1, D-Tic2, Aib7]OT
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Structure
Formula
C43H65N11O11S2
Molecular Weight
976.193
Canonical SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C(=O)CCSSC[C@@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
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InChI
InChI=1S/C43H65N11O11S2/c1-7-23(4)35-41(64)48-26(12-13-31(44)55)37(60)49-28(18-32(45)56)38(61)50-29(39(62)53-43(5,6)42(65)51-27(16-22(2)3)36(59)47-19-33(46)57)21-67-66-15-14-34(58)54-20-25-11-9-8-10-24(25)17-30(54)40(63)52-35/h8-11,22-23,26-30,35H,7,12-21H2,1-6H3,(H2,44,55)(H2,45,56)(H2,46,57)(H,47,59)(H,48,64)(H,49,60)(H,50,61)(H,51,65)(H,52,63)(H,53,62)/t23-,26-,27-,28-,29-,30+,35-/m0/s1
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InChIKey
JBEGYQDVCITYKL-JEDRZNSQSA-N
Physicochemical Property
logP
-2.1216
Rotatable Bonds
16
Heavy Atom Count
67
Polar Areas
353.28
Hydrogen Bond Donor Count
10
Hydrogen Bond Acceptor Count
13
Complexity
67

"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: 16736614
SID: 26694832
ChEMBL ID
CHEMBL394268
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 = 8500 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( [Mpa1, D-Tic2, Aib7]OT )
Drug Name [Mpa1, D-Tic2, Aib7]OT
Target(s)
Oxytocin receptor (OTR)
Inhibitor