General Information of the Compound
| Compound ID |
CP0451313
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(3S)-7-amino-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]heptanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C71H109N15O13
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| Molecular Weight |
1380.745
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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](CCCCN)NC(=O)C[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/C71H109N15O13/c1-40(2)30-57(69(98)99)83-66(95)61(71(7,8)9)84-64(93)55(38-51-43(5)33-49(88)34-44(51)6)81-65(94)58-23-17-28-86(58)68(97)54(21-13-15-26-73)79-60(90)36-47(20-12-14-25-72)78-59(89)24-29-85-39-46-19-11-10-18-45(46)35-56(67(85)96)82-63(92)53(22-16-27-77-70(75)76)80-62(91)52(74)37-50-41(3)31-48(87)32-42(50)4/h10-11,18-19,31-34,40,47,52-58,61,87-88H,12-17,20-30,35-39,72-74H2,1-9H3,(H,78,89)(H,79,90)(H,80,91)(H,81,94)(H,82,92)(H,83,95)(H,84,93)(H,98,99)(H4,75,76,77)/t47-,52-,53+,54-,55-,56-,57-,58-,61+/m0/s1
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| InChIKey |
IKZZJCSTDBFLBU-ANITWDKYSA-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