General Information of the Compound
| Compound ID |
CP0379978
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| Compound Name |
(4S,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)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-N-pentyl-1-thia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
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| Structure |
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| Formula |
C46H73N11O11S
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| Molecular Weight |
988.223
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| Canonical SMILES |
CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C46H73N11O11S/c1-6-8-12-19-57(26-39(62)52-32(22-27(3)4)41(63)50-25-37(49)60)46(68)31-17-20-69-21-18-38(61)51-33(23-29-13-10-9-11-14-29)44(66)56-40(28(5)7-2)45(67)53-30(15-16-35(47)58)42(64)55-34(24-36(48)59)43(65)54-31/h9-11,13-14,27-28,30-34,40H,6-8,12,15-26H2,1-5H3,(H2,47,58)(H2,48,59)(H2,49,60)(H,50,63)(H,51,61)(H,52,62)(H,53,67)(H,54,65)(H,55,64)(H,56,66)/t28-,30-,31-,32-,33-,34-,40-/m0/s1
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| InChIKey |
SJGYCSALVFNJQY-FWMOCXAOSA-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