General Information of the Compound
| Compound ID |
CP0444790
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| Compound Name |
(2S)-2-[[(2S)-2-[[(3S)-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]-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C69H103N19O13
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| Molecular Weight |
1406.703
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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](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/C69H103N19O13/c1-37(2)28-52(65(100)101)84-61(96)56(69(5,6)7)85-60(95)54-33-43-31-44(89)21-20-42(43)36-88(54)64(99)53-19-13-26-87(53)63(98)50(18-12-25-79-68(75)76)82-58(93)48(16-10-23-77-66(71)72)80-55(91)22-27-86-35-41-15-9-8-14-40(41)32-51(62(86)97)83-59(94)49(17-11-24-78-67(73)74)81-57(92)47(70)34-46-38(3)29-45(90)30-39(46)4/h8-9,14-15,20-21,29-31,37,47-54,56,89-90H,10-13,16-19,22-28,32-36,70H2,1-7H3,(H,80,91)(H,81,92)(H,82,93)(H,83,94)(H,84,96)(H,85,95)(H,100,101)(H4,71,72,77)(H4,73,74,78)(H4,75,76,79)/t47-,48-,49+,50-,51-,52-,53-,54-,56+/m0/s1
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| InChIKey |
HSTHLZHYPGORFI-IZFFCAOBSA-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