General Information of the Compound
Compound ID
CP0548028
Compound Name
[4-[[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-(hexadecanoylamino)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-16-yl]methyl]phenyl] tetradecyl carbonate
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Structure
Formula
C74H124N12O15S2
Molecular Weight
1486.009
Canonical SMILES
CCCCCCCCCCCCCCCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC(=O)OCCCCCCCCCCCCCC)cc2)NC1=O)[C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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InChI
InChI=1S/C74H124N12O15S2/c1-7-10-12-14-16-18-20-22-23-25-27-29-31-35-64(90)79-58-48-102-103-49-59(73(98)86-42-33-34-60(86)71(96)83-55(44-50(4)5)66(91)78-47-63(77)89)84-68(93)57(46-62(76)88)82-67(92)54(40-41-61(75)87)80-72(97)65(51(6)9-3)85-69(94)56(81-70(58)95)45-52-36-38-53(39-37-52)101-74(99)100-43-32-30-28-26-24-21-19-17-15-13-11-8-2/h36-39,50-51,54-60,65H,7-35,40-49H2,1-6H3,(H2,75,87)(H2,76,88)(H2,77,89)(H,78,91)(H,79,90)(H,80,97)(H,81,95)(H,82,92)(H,83,96)(H,84,93)(H,85,94)/t51-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
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InChIKey
NJJSDXGHIZLBMY-LEKFDESKSA-N
Physicochemical Property
logP
7.5411
Rotatable Bonds
46
Heavy Atom Count
103
Polar Areas
417.91
Hydrogen Bond Donor Count
11
Hydrogen Bond Acceptor Count
17
Complexity
103

"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: 155555127
ChEMBL ID
CHEMBL4550879
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
EC50 = 20.7 nM
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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 > 100000 nM
   TI
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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 > 100000 nM
   TI
   LI
   LO
   TS