General Information of the Compound
| Compound ID |
CP0387328
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C51H73N11O12S2
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| Molecular Weight |
1096.344
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2cccc(CSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)c2
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| InChI |
InChI=1S/C51H73N11O12S2/c1-5-29(4)44-50(73)57-34(15-16-40(52)64)46(69)58-37(23-41(53)65)47(70)60-38(51(74)62-18-7-10-39(62)49(72)59-35(20-28(2)3)45(68)55-24-42(54)66)27-76-26-32-9-6-8-31(21-32)25-75-19-17-43(67)56-36(48(71)61-44)22-30-11-13-33(63)14-12-30/h6,8-9,11-14,21,28-29,34-39,44,63H,5,7,10,15-20,22-27H2,1-4H3,(H2,52,64)(H2,53,65)(H2,54,66)(H,55,68)(H,56,67)(H,57,73)(H,58,69)(H,59,72)(H,60,70)(H,61,71)/t29-,34-,35-,36-,37-,38-,39-,44-/m0/s1
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| InChIKey |
FNUGQFWBEQQYTP-HKITYUSYSA-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