General Information of the Compound
| Compound ID |
CP0391996
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| Compound Name |
Ac-(Glu-Ala-Glu-Lys)-Leu-Arg-Lys-Leu-Phe-Asp-Ile-Ile-NH2
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| Structure |
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| Formula |
C69H112N18O19
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| Molecular Weight |
1497.762
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N1)[C@@H](C)CC)C(N)=O
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| InChI |
InChI=1S/C69H112N18O19/c1-10-37(5)55(57(71)95)86-68(106)56(38(6)11-2)87-67(105)51(35-54(93)94)85-66(104)50(34-42-20-13-12-14-21-42)84-64(102)48(32-36(3)4)82-61(99)43(22-15-17-29-70)79-60(98)45(24-19-31-75-69(72)73)81-65(103)49(33-39(7)88)83-62(100)44-23-16-18-30-74-52(90)27-25-46(77-41(9)89)59(97)76-40(8)58(96)78-47(63(101)80-44)26-28-53(91)92/h12-14,20-21,36-38,40,43-51,55-56H,10-11,15-19,22-35,70H2,1-9H3,(H2,71,95)(H,74,90)(H,76,97)(H,77,89)(H,78,96)(H,79,98)(H,80,101)(H,81,103)(H,82,99)(H,83,100)(H,84,102)(H,85,104)(H,86,106)(H,87,105)(H,91,92)(H,93,94)(H4,72,73,75)/t37-,38-,40-,43-,44-,45-,46+,47-,48-,49-,50-,51-,55-,56-/m0/s1
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| InChIKey |
KQNUAQHRNMKXBS-AHHFYGMGSA-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