General Information of the Compound
| Compound ID |
CP0224369
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| Compound Name |
(6S,9S,12R)-12-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-6,9-bis[3-(diaminomethylideneamino)propyl]-N-[(2S)-1-[(2S)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carboxamide
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| Structure |
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| Formula |
C62H90N20O13
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| Molecular Weight |
1323.529
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| Canonical SMILES |
C[C@H](NC(=O)C1CNC(=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(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C62H90N20O13/c1-36(60(95)82-28-12-20-48(82)59(94)77-41(52(64)87)17-8-9-25-63)75-58(93)47-33-72-49(84)31-46(57(92)79-42(18-10-26-69-61(65)66)54(89)78-43(55(90)81-47)19-11-27-70-62(67)68)80-56(91)45(30-37-13-4-2-5-14-37)76-51(86)35-73-50(85)34-74-53(88)44(29-38-21-23-40(83)24-22-38)71-32-39-15-6-3-7-16-39/h2-7,13-16,21-24,36,41-48,71,83H,8-12,17-20,25-35,63H2,1H3,(H2,64,87)(H,72,84)(H,73,85)(H,74,88)(H,75,93)(H,76,86)(H,77,94)(H,78,89)(H,79,92)(H,80,91)(H,81,90)(H4,65,66,69)(H4,67,68,70)/t36-,41-,42-,43-,44-,45-,46+,47?,48-/m0/s1
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| InChIKey |
MODCVXHJUKZBGK-GABXCANPSA-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