General Information of the Compound
| Compound ID |
CP0146444
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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-(2-phenylethylamino)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 |
C66H99N23O13
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| Molecular Weight |
1422.666
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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)NCCc2ccccc2)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/C66H99N23O13/c67-27-8-7-17-43(55(68)94)83-62(101)51-21-12-32-89(51)63(102)46(20-11-30-78-66(73)74)86-61(100)50-36-79-52(91)35-49(60(99)85-44(18-9-28-76-64(69)70)57(96)84-45(58(97)88-50)19-10-29-77-65(71)72)87-59(98)48(34-40-15-5-2-6-16-40)82-54(93)38-80-53(92)37-81-56(95)47(33-41-22-24-42(90)25-23-41)75-31-26-39-13-3-1-4-14-39/h1-6,13-16,22-25,43-51,75,90H,7-12,17-21,26-38,67H2,(H2,68,94)(H,79,91)(H,80,92)(H,81,95)(H,82,93)(H,83,101)(H,84,96)(H,85,99)(H,86,100)(H,87,98)(H,88,97)(H4,69,70,76)(H4,71,72,77)(H4,73,74,78)/t43-,44-,45-,46-,47-,48-,49+,50?,51-/m0/s1
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| InChIKey |
QRQTUTNLNLCGEN-AFTYMDKPSA-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