General Information of the Compound
| Compound ID |
CP0380599
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]propanoylamino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanamide
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| Structure |
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| Formula |
C77H105FN24O12
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| Molecular Weight |
1577.841
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| Canonical SMILES |
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
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| InChI |
InChI=1S/C77H105FN24O12/c1-42-33-51(104)34-43(2)53(42)39-54(79)66(107)96-58(17-9-30-91-76(85)86)69(110)101-63-37-46-11-3-4-12-47(46)41-102(73(63)114)32-27-64(105)94-57(16-8-29-90-75(83)84)67(108)98-61(36-45-21-25-50(103)26-22-45)71(112)99-60(35-44-19-23-49(78)24-20-44)70(111)97-59(18-10-31-92-77(87)88)68(109)100-62(38-48-40-93-55-14-6-5-13-52(48)55)72(113)95-56(65(80)106)15-7-28-89-74(81)82/h3-6,11-14,19-26,33-34,40,54,56-63,93,103-104H,7-10,15-18,27-32,35-39,41,79H2,1-2H3,(H2,80,106)(H,94,105)(H,95,113)(H,96,107)(H,97,111)(H,98,108)(H,99,112)(H,100,109)(H,101,110)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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| InChIKey |
SWIPQMATHCKNQK-NUPJQHTASA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor