General Information of the Compound
| Compound ID |
CP0558145
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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-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanamide
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| Structure |
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| Formula |
C79H110N24O13
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| Molecular Weight |
1603.904
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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](Cc2c(C)cc(O)cc2C)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/C79H110N24O13/c1-42-31-51(105)32-43(2)54(42)38-56(80)68(109)97-60(19-11-28-92-78(86)87)71(112)102-65-36-47-13-5-6-14-48(47)41-103(75(65)116)30-25-66(107)95-59(18-10-27-91-77(84)85)69(110)99-62(35-46-21-23-50(104)24-22-46)72(113)101-64(39-55-44(3)33-52(106)34-45(55)4)74(115)98-61(20-12-29-93-79(88)89)70(111)100-63(37-49-40-94-57-16-8-7-15-53(49)57)73(114)96-58(67(81)108)17-9-26-90-76(82)83/h5-8,13-16,21-24,31-34,40,56,58-65,94,104-106H,9-12,17-20,25-30,35-39,41,80H2,1-4H3,(H2,81,108)(H,95,107)(H,96,114)(H,97,109)(H,98,115)(H,99,110)(H,100,111)(H,101,113)(H,102,112)(H4,82,83,90)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t56-,58-,59-,60+,61-,62-,63-,64-,65-/m0/s1
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| InChIKey |
COJQNEGKUPBZCD-QEOWSWPTSA-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