General Information of the Compound
| Compound ID |
CP0379419
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| Compound Name |
(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-N-benzyl-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide
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| Structure |
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| Formula |
C48H69N11O12S
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| Molecular Weight |
1024.212
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[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)Cc1ccccc1
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| InChI |
InChI=1S/C48H69N11O12S/c1-5-28(4)42-47(70)55-32(17-18-37(49)61)44(67)56-35(22-38(50)62)45(68)57-36(26-72-19-9-12-40(64)53-34(46(69)58-42)21-29-13-15-31(60)16-14-29)48(71)59(24-30-10-7-6-8-11-30)25-41(65)54-33(20-27(2)3)43(66)52-23-39(51)63/h6-8,10-11,13-16,27-28,32-36,42,60H,5,9,12,17-26H2,1-4H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,66)(H,53,64)(H,54,65)(H,55,70)(H,56,67)(H,57,68)(H,58,69)/t28-,32-,33-,34-,35-,36-,42-/m0/s1
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| InChIKey |
SKGHLFOXMFVBHN-OTQBRQNKSA-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