General Information of the Compound
| Compound ID |
CP0224371
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| Compound Name |
(2S,5S,15S)-15-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]-2,5-bis[3-(diaminomethylideneamino)propyl]-3,6,13,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-8-carboxamide
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| Structure |
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| Formula |
C67H101N23O13
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| Molecular Weight |
1436.693
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| Canonical SMILES |
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)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/C67H101N23O13/c68-28-8-7-18-44(56(69)95)84-63(102)52-23-13-33-90(52)64(103)48(22-12-32-79-67(74)75)88-60(99)47-19-9-29-76-53(92)36-51(62(101)87-46(21-11-31-78-66(72)73)59(98)85-45(58(97)86-47)20-10-30-77-65(70)71)89-61(100)50(35-40-14-3-1-4-15-40)83-55(94)39-81-54(93)38-82-57(96)49(34-41-24-26-43(91)27-25-41)80-37-42-16-5-2-6-17-42/h1-6,14-17,24-27,44-52,80,91H,7-13,18-23,28-39,68H2,(H2,69,95)(H,76,92)(H,81,93)(H,82,96)(H,83,94)(H,84,102)(H,85,98)(H,86,97)(H,87,101)(H,88,99)(H,89,100)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t44-,45-,46-,47?,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
KDXQAKKNVBFUJK-PGANAHDCSA-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