General Information of the Compound
| Compound ID |
CP0383082
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| 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]-N-[(4-fluorophenyl)methyl]-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 |
C47H67FN12O12S2
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| Molecular Weight |
1075.257
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| 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(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc1ccc(F)cc1
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| InChI |
InChI=1S/C47H67FN12O12S2/c1-5-25(4)40-46(71)55-31(14-15-36(50)62)43(68)57-34(18-37(51)63)44(69)58-35(23-74-73-22-30(49)41(66)56-33(45(70)59-40)17-26-8-12-29(61)13-9-26)47(72)60(20-27-6-10-28(48)11-7-27)21-39(65)54-32(16-24(2)3)42(67)53-19-38(52)64/h6-13,24-25,30-35,40,61H,5,14-23,49H2,1-4H3,(H2,50,62)(H2,51,63)(H2,52,64)(H,53,67)(H,54,65)(H,55,71)(H,56,66)(H,57,68)(H,58,69)(H,59,70)/t25-,30-,31-,32-,33-,34-,35-,40-/m0/s1
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| InChIKey |
DYOXLDYEYWIIIM-WUZPERASSA-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