General Information of the Compound
| Compound ID |
CP0451315
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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-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C70H107N19O13
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| Molecular Weight |
1422.746
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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@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/C70H107N19O13/c1-37(2)28-54(66(101)102)86-63(98)57(70(7,8)9)87-61(96)52(35-47-40(5)31-45(91)32-41(47)6)84-62(97)55-21-15-26-89(55)65(100)51(20-14-25-80-69(76)77)83-59(94)49(18-12-23-78-67(72)73)81-56(92)22-27-88-36-43-17-11-10-16-42(43)33-53(64(88)99)85-60(95)50(19-13-24-79-68(74)75)82-58(93)48(71)34-46-38(3)29-44(90)30-39(46)4/h10-11,16-17,29-32,37,48-55,57,90-91H,12-15,18-28,33-36,71H2,1-9H3,(H,81,92)(H,82,93)(H,83,94)(H,84,97)(H,85,95)(H,86,98)(H,87,96)(H,101,102)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/t48-,49-,50+,51-,52-,53-,54-,55-,57+/m0/s1
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| InChIKey |
CQDUQLAFKFLQTQ-QRURJPQPSA-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