General Information of the Compound
| Compound ID |
CP0379240
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| Compound Name |
(4R,7S,10S,13S,16S)-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]-16-[(4-hydroxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-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 |
C46H72N12O13S2
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| Molecular Weight |
1065.287
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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(CCN1CCOCC1)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C46H72N12O13S2/c1-5-27(4)40-45(69)53-30(10-11-35(47)60)42(66)54-33(22-36(48)61)43(67)55-34(25-73-72-19-12-38(63)51-32(44(68)56-40)21-28-6-8-29(59)9-7-28)46(70)58(14-13-57-15-17-71-18-16-57)24-39(64)52-31(20-26(2)3)41(65)50-23-37(49)62/h6-9,26-27,30-34,40,59H,5,10-25H2,1-4H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,65)(H,51,63)(H,52,64)(H,53,69)(H,54,66)(H,55,67)(H,56,68)/t27-,30-,31-,32-,33-,34-,40-/m0/s1
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| InChIKey |
LNUSUKTXIPEFHC-SFKWGLIHSA-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