General Information of the Compound
| Compound ID |
CP0444786
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(3S)-3-[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]-6-(diaminomethylideneamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C71H109N19O13
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| Molecular Weight |
1436.773
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)C[C@H](CCCNC(N)=N)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/C71H109N19O13/c1-38(2)28-55(67(102)103)87-64(99)59(71(7,8)9)88-62(97)53(36-49-41(5)31-47(92)32-42(49)6)85-63(98)56-21-15-26-90(56)66(101)52(20-14-25-81-70(77)78)83-58(94)34-45(18-12-23-79-68(73)74)82-57(93)22-27-89-37-44-17-11-10-16-43(44)33-54(65(89)100)86-61(96)51(19-13-24-80-69(75)76)84-60(95)50(72)35-48-39(3)29-46(91)30-40(48)4/h10-11,16-17,29-32,38,45,50-56,59,91-92H,12-15,18-28,33-37,72H2,1-9H3,(H,82,93)(H,83,94)(H,84,95)(H,85,98)(H,86,96)(H,87,99)(H,88,97)(H,102,103)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t45-,50-,51+,52-,53-,54-,55-,56-,59+/m0/s1
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| InChIKey |
ZKKFRVBNBSGHFM-XRAYOBHWSA-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