General Information of the Compound
| Compound ID |
CP0451317
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-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]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C68H103N19O13
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| Molecular Weight |
1394.692
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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](CCCNC(N)=N)NC(=O)[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/C68H103N19O13/c1-37(2)29-52(64(99)100)84-61(96)55(68(5,6)7)85-59(94)50(33-40-15-10-18-43(88)32-40)82-60(95)53-22-14-27-87(53)63(98)49(21-13-26-78-67(74)75)81-57(92)47(19-11-24-76-65(70)71)79-54(90)23-28-86-36-42-17-9-8-16-41(42)34-51(62(86)97)83-58(93)48(20-12-25-77-66(72)73)80-56(91)46(69)35-45-38(3)30-44(89)31-39(45)4/h8-10,15-18,30-32,37,46-53,55,88-89H,11-14,19-29,33-36,69H2,1-7H3,(H,79,90)(H,80,91)(H,81,92)(H,82,95)(H,83,93)(H,84,96)(H,85,94)(H,99,100)(H4,70,71,76)(H4,72,73,77)(H4,74,75,78)/t46-,47-,48+,49-,50-,51-,52-,53-,55+/m0/s1
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| InChIKey |
FCLJOJCWQWXZBU-YEJMJCSASA-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