General Information of the Compound
| Compound ID |
CP0106313
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| Compound Name |
(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)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]-6,9-bis[3-(diaminomethylideneamino)propyl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
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| Structure |
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| Formula |
C59H93N23O12
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| Molecular Weight |
1316.542
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| Canonical SMILES |
C[C@H](NCc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C59H93N23O12/c1-34(71-30-36-16-6-3-7-17-36)49(87)74-32-46(84)73-33-47(85)75-41(28-35-14-4-2-5-15-35)52(90)80-42-29-45(83)72-31-43(81-51(89)39(20-11-25-69-58(64)65)77-50(88)38(78-53(42)91)19-10-24-68-57(62)63)54(92)79-40(21-12-26-70-59(66)67)56(94)82-27-13-22-44(82)55(93)76-37(48(61)86)18-8-9-23-60/h2-7,14-17,34,37-44,71H,8-13,18-33,60H2,1H3,(H2,61,86)(H,72,83)(H,73,84)(H,74,87)(H,75,85)(H,76,93)(H,77,88)(H,78,91)(H,79,92)(H,80,90)(H,81,89)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/t34-,37-,38-,39-,40-,41-,42+,43?,44-/m0/s1
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| InChIKey |
JKUKHHJROPEKIJ-JDWXXHFVSA-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