General Information of the Compound
| Compound ID |
CP0441988
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| Compound Name |
2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isobutyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamido)-6-(7-aminoheptanamido)hexanamido)acetic acid
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| Structure |
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| Formula |
C54H79N11O13S2
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| Molecular Weight |
1154.424
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCCN)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C54H79N11O13S2/c1-33(2)27-38-49(73)63-41(30-44(56)67)52(76)64-42(54(78)65-25-12-16-43(65)53(77)60-37(48(72)58-31-47(70)71)15-9-11-24-57-45(68)17-8-3-4-10-23-55)32-80-79-26-22-46(69)59-39(29-35-18-20-36(66)21-19-35)50(74)62-40(51(75)61-38)28-34-13-6-5-7-14-34/h5-7,13-14,18-21,33,37-43,66H,3-4,8-12,15-17,22-32,55H2,1-2H3,(H2,56,67)(H,57,68)(H,58,72)(H,59,69)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,70,71)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
FBFXUJQRBJTYOV-NKUVHBIJSA-N
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| Physicochemical Property |
"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). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor