General Information of the Compound
| Compound ID |
CP0953776
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| Compound Name |
Ac-(Glu-Ala-Glu-Lys)-Leu-Arg-Lys-Leu-Nle-Asp-Ile-Ile-NH2
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| Structure |
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| Formula |
C65H113N19O19
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| Molecular Weight |
1464.733
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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(N)=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(=O)N[C@@H](CC(=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/C65H113N19O19/c1-10-13-19-38(57(96)82-46(32-50(90)91)63(102)84-52(35(7)12-3)64(103)83-51(53(68)92)34(6)11-2)78-61(100)44(30-33(4)5)80-58(97)39(20-14-16-27-66)76-56(95)41(22-18-29-72-65(69)70)79-62(101)45(31-47(67)86)81-59(98)40-21-15-17-28-71-48(87)25-23-42(74-37(9)85)55(94)73-36(8)54(93)75-43(60(99)77-40)24-26-49(88)89/h33-36,38-46,51-52H,10-32,66H2,1-9H3,(H2,67,86)(H2,68,92)(H,71,87)(H,73,94)(H,74,85)(H,75,93)(H,76,95)(H,77,99)(H,78,100)(H,79,101)(H,80,97)(H,81,98)(H,82,96)(H,83,103)(H,84,102)(H,88,89)(H,90,91)(H4,69,70,72)/t34-,35-,36-,38-,39-,40-,41-,42-,43-,44-,45-,46-,51-,52-/m0/s1
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| InChIKey |
IRMRJTPBPCKAIU-HMNAXGQVSA-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