General Information of the Compound
Compound ID
CP0452487
Compound Name
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[2-(dimethylamino)-2-oxoethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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Structure
Formula
C43H67N13O11S2
Molecular Weight
1006.223
Canonical SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)N(C)C)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
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InChI
InChI=1S/C43H67N13O11S2/c1-5-23(2)35-42(66)52-29(19-34(59)55(3)4)39(63)51-28(18-32(46)57)38(62)53-30(22-69-68-21-25(45)36(60)50-27(40(64)54-35)17-24-11-7-6-8-12-24)43(67)56-16-10-14-31(56)41(65)49-26(13-9-15-44)37(61)48-20-33(47)58/h6-8,11-12,23,25-31,35H,5,9-10,13-22,44-45H2,1-4H3,(H2,46,57)(H2,47,58)(H,48,61)(H,49,65)(H,50,60)(H,51,63)(H,52,66)(H,53,62)(H,54,64)/t23-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
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InChIKey
JVIVORDVXGTUAT-GHDRINTISA-N
Physicochemical Property
logP
-4.4086
Rotatable Bonds
17
Heavy Atom Count
69
Polar Areas
382.54
Hydrogen Bond Donor Count
11
Hydrogen Bond Acceptor Count
15
Complexity
69

"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: 53362258
SID: 125265117
ChEMBL ID
CHEMBL1817695
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02139, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01648, Vasopressin V2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS