General Information of the Compound
| Compound ID |
CP0146443
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| Compound Name |
(6S,9S,12R)-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-6,9-bis[3-(diaminomethylideneamino)propyl]-12-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(prop-2-enylamino)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
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| Structure |
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| Formula |
C61H95N23O13
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| Molecular Weight |
1358.579
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)C1CNC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCC=C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(N)=O
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| InChI |
InChI=1S/C61H95N23O13/c1-2-24-70-42(29-36-19-21-37(85)22-20-36)51(90)76-33-48(87)75-34-49(88)77-43(30-35-12-4-3-5-13-35)54(93)82-44-31-47(86)74-32-45(83-53(92)40(16-9-26-72-60(66)67)79-52(91)39(80-55(44)94)15-8-25-71-59(64)65)56(95)81-41(17-10-27-73-61(68)69)58(97)84-28-11-18-46(84)57(96)78-38(50(63)89)14-6-7-23-62/h2-5,12-13,19-22,38-46,70,85H,1,6-11,14-18,23-34,62H2,(H2,63,89)(H,74,86)(H,75,87)(H,76,90)(H,77,88)(H,78,96)(H,79,91)(H,80,94)(H,81,95)(H,82,93)(H,83,92)(H4,64,65,71)(H4,66,67,72)(H4,68,69,73)/t38-,39-,40-,41-,42-,43-,44+,45?,46-/m0/s1
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| InChIKey |
RCMRBPMJEBCLQL-GOJVXQPUSA-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: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor