General Information of the Compound
| Compound ID |
CP0853591
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| Compound Name |
Ac-(Glu-Ala-His-Lys)-Dab-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2
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| Structure |
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| Formula |
C68H119N21O16
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| Molecular Weight |
1486.831
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)N)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC
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| InChI |
InChI=1S/C68H119N21O16/c1-11-14-20-43(59(97)84-48(25-27-53(92)93)63(101)89-55(38(7)13-3)67(105)88-54(56(71)94)37(6)12-2)81-64(102)49(31-36(4)5)86-61(99)44(21-15-17-28-69)80-60(98)46(23-19-30-76-68(72)73)83-65(103)50(32-39(8)70)87-62(100)45-22-16-18-29-75-52(91)26-24-47(79-41(10)90)58(96)78-40(9)57(95)85-51(66(104)82-45)33-42-34-74-35-77-42/h34-40,43-51,54-55H,11-33,69-70H2,1-10H3,(H2,71,94)(H,74,77)(H,75,91)(H,78,96)(H,79,90)(H,80,98)(H,81,102)(H,82,104)(H,83,103)(H,84,97)(H,85,95)(H,86,99)(H,87,100)(H,88,105)(H,89,101)(H,92,93)(H4,72,73,76)/t37-,38-,39?,40-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-/m0/s1
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| InChIKey |
VMYXXMMZVXUTCJ-JTYRJEERSA-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