General Information of the Compound
Compound ID
CP0526362
Compound Name
(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-N-(3-hydroxypropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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Structure
Formula
C43H68N12O13S2
Molecular Weight
1025.222
Canonical SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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InChI
InChI=1S/C43H68N12O13S2/c1-5-23(4)36-42(67)50-27(11-12-32(45)58)39(64)52-30(17-33(46)59)40(65)53-31(21-70-69-20-26(44)37(62)51-29(41(66)54-36)16-24-7-9-25(57)10-8-24)43(68)55(13-6-14-56)19-35(61)49-28(15-22(2)3)38(63)48-18-34(47)60/h7-10,22-23,26-31,36,56-57H,5-6,11-21,44H2,1-4H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,48,63)(H,49,61)(H,50,67)(H,51,62)(H,52,64)(H,53,65)(H,54,66)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1
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InChIKey
OZZSGLNQEWEJTN-QPLNMOKZSA-N
Physicochemical Property
logP
-4.3886
Rotatable Bonds
21
Heavy Atom Count
70
Polar Areas
419.76
Hydrogen Bond Donor Count
13
Hydrogen Bond Acceptor Count
16
Complexity
70

"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: 155565903
ChEMBL ID
CHEMBL4583231
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)  2
1
EC50 = 0.031 nM
   TI
   LI
   LO
   TS
2
Ki = 1.4 nM
   TI
   LI
   LO
   TS
Protein ID: PT01839, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10 nM
   TI
   LI
   LO
   TS
Protein ID: PT01840, Vasopressin V1b receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10 nM
   TI
   LI
   LO
   TS