General Information of the Compound
| Compound ID |
CP0437082
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| Compound Name |
(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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| Structure |
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| Formula |
C41H63N11O13S2
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| Molecular Weight |
982.153
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C41H63N11O13S2/c1-5-21(4)34-41(65)47-24(10-11-30(42)55)36(60)49-27(16-31(43)56)37(61)51-29(40(64)50-28(18-53)39(63)48-25(14-20(2)3)35(59)45-17-32(44)57)19-67-66-13-12-33(58)46-26(38(62)52-34)15-22-6-8-23(54)9-7-22/h6-9,20-21,24-29,34,53-54H,5,10-19H2,1-4H3,(H2,42,55)(H2,43,56)(H2,44,57)(H,45,59)(H,46,58)(H,47,65)(H,48,63)(H,49,60)(H,50,64)(H,51,61)(H,52,62)/t21-,24-,25-,26-,27-,28-,29-,34-/m0/s1
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| InChIKey |
KNILWRPNNZQVSM-STHRDQOLSA-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