General Information of the Compound
| Compound ID |
CP0444788
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[3-[(4S)-4-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]propanoylamino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C68H103N15O13
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| Molecular Weight |
1338.664
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C68H103N15O13/c1-39(2)31-54(66(95)96)80-63(92)57(68(5,6)7)81-61(90)52(35-42-17-14-20-45(84)34-42)78-62(91)55-24-16-29-83(55)65(94)51(22-11-13-27-70)77-59(88)49(21-10-12-26-69)75-56(86)25-30-82-38-44-19-9-8-18-43(44)36-53(64(82)93)79-60(89)50(23-15-28-74-67(72)73)76-58(87)48(71)37-47-40(3)32-46(85)33-41(47)4/h8-9,14,17-20,32-34,39,48-55,57,84-85H,10-13,15-16,21-31,35-38,69-71H2,1-7H3,(H,75,86)(H,76,87)(H,77,88)(H,78,91)(H,79,89)(H,80,92)(H,81,90)(H,95,96)(H4,72,73,74)/t48-,49-,50+,51-,52-,53-,54-,55-,57+/m0/s1
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| InChIKey |
WAASVRUAWVMHCV-QRURJPQPSA-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: PT02429, Neurotensin receptor type 1
Protein ID: PT02626, Neurotensin receptor type 2