General Information of the Compound
| Compound ID |
CP0874485
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| Compound Name |
Ac-(Glu-Ala-His-Lys)-Asn-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2
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| Structure |
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| Formula |
C67H115N21O17
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| Molecular Weight |
1486.787
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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](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/C67H115N21O17/c1-10-13-19-41(58(97)83-46(24-26-52(92)93)62(101)88-54(37(7)12-3)66(105)87-53(55(70)94)36(6)11-2)80-63(102)47(30-35(4)5)85-60(99)42(20-14-16-27-68)79-59(98)44(22-18-29-75-67(71)72)82-65(104)49(32-50(69)90)86-61(100)43-21-15-17-28-74-51(91)25-23-45(78-39(9)89)57(96)77-38(8)56(95)84-48(64(103)81-43)31-40-33-73-34-76-40/h33-38,41-49,53-54H,10-32,68H2,1-9H3,(H2,69,90)(H2,70,94)(H,73,76)(H,74,91)(H,77,96)(H,78,89)(H,79,98)(H,80,102)(H,81,103)(H,82,104)(H,83,97)(H,84,95)(H,85,99)(H,86,100)(H,87,105)(H,88,101)(H,92,93)(H4,71,72,75)/t36-,37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-/m0/s1
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| InChIKey |
PNPCLDPCZUCTQF-WSDLRZEOSA-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