General Information of the Compound
| Compound ID |
CP0400917
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| Compound Name |
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
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| Synonyms |
CHEMBL507269
[Asp6,Lys10]N/OFQ(1-13)NH2
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| Structure |
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| Formula |
C66H109N23O16
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| Molecular Weight |
1480.743
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C66H109N23O16/c1-37(55(96)84-46(25-16-30-76-65(72)73)59(100)83-43(54(71)95)22-10-13-27-67)80-58(99)44(23-11-14-28-68)86-60(101)45(24-12-15-29-69)87-61(102)47(26-17-31-77-66(74)75)85-56(97)38(2)81-62(103)49(34-52(93)94)88-64(105)53(39(3)90)89-63(104)48(33-41-20-8-5-9-21-41)82-51(92)36-78-50(91)35-79-57(98)42(70)32-40-18-6-4-7-19-40/h4-9,18-21,37-39,42-49,53,90H,10-17,22-36,67-70H2,1-3H3,(H2,71,95)(H,78,91)(H,79,98)(H,80,99)(H,81,103)(H,82,92)(H,83,100)(H,84,96)(H,85,97)(H,86,101)(H,87,102)(H,88,105)(H,89,104)(H,93,94)(H4,72,73,76)(H4,74,75,77)/t37-,38-,39+,42-,43-,44-,45-,46-,47-,48-,49-,53-/m0/s1
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| InChIKey |
WSFUYLTYXFNGET-WYNMOEERSA-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
Clinical Information about the Compound