General Information of the Compound
| Compound ID |
CP0444787
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| Compound Name |
(2S)-2-[[(2S)-2-[[(3S)-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]-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C69H103N15O13
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| Molecular Weight |
1350.675
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2CN1C(=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/C69H103N15O13/c1-39(2)30-54(67(96)97)80-63(92)58(69(5,6)7)81-62(91)56-35-45-33-46(85)23-22-44(45)38-84(56)66(95)55-21-15-28-83(55)65(94)52(19-11-13-26-71)78-60(89)50(18-10-12-25-70)76-57(87)24-29-82-37-43-17-9-8-16-42(43)34-53(64(82)93)79-61(90)51(20-14-27-75-68(73)74)77-59(88)49(72)36-48-40(3)31-47(86)32-41(48)4/h8-9,16-17,22-23,31-33,39,49-56,58,85-86H,10-15,18-21,24-30,34-38,70-72H2,1-7H3,(H,76,87)(H,77,88)(H,78,89)(H,79,90)(H,80,92)(H,81,91)(H,96,97)(H4,73,74,75)/t49-,50-,51+,52-,53-,54-,55-,56-,58+/m0/s1
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| InChIKey |
VZDNJIOWZQXYGZ-ZJSCUCBRSA-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