General Information of the Compound
| Compound ID |
CP0379420
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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)-12-[(2S)-butan-2-yl]-N-butyl-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 |
C45H71N11O12S
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| Molecular Weight |
990.195
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| Canonical SMILES |
CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(O)cc2)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/C45H71N11O12S/c1-6-8-17-56(23-38(62)51-30(19-25(3)4)40(63)49-22-36(48)60)45(68)33-24-69-18-9-10-37(61)50-31(20-27-11-13-28(57)14-12-27)43(66)55-39(26(5)7-2)44(67)52-29(15-16-34(46)58)41(64)53-32(21-35(47)59)42(65)54-33/h11-14,25-26,29-33,39,57H,6-10,15-24H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,67)(H,53,64)(H,54,65)(H,55,66)/t26-,29-,30-,31-,32-,33-,39-/m0/s1
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| InChIKey |
JDOLKKGNJDRGTJ-GESINAPRSA-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