General Information of the Compound
| Compound ID |
CP0499015
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| Compound Name |
(N-alpha-benzyl)Tyr-Gly-Gly-Phe-D-Asn-Arg-Arg-Dap(Ac)-Arg-Pro-Lys-NH2
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| Structure |
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| Formula |
C67H102N24O14
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| Molecular Weight |
1467.707
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| Canonical SMILES |
CC(=O)NC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C67H102N24O14/c1-39(92)80-36-51(62(103)88-47(21-12-30-79-67(75)76)64(105)91-31-13-22-52(91)63(104)85-44(56(70)97)18-8-9-27-68)90-59(100)46(20-11-29-78-66(73)74)86-58(99)45(19-10-28-77-65(71)72)87-61(102)50(34-53(69)94)89-60(101)49(33-40-14-4-2-5-15-40)84-55(96)38-82-54(95)37-83-57(98)48(32-41-23-25-43(93)26-24-41)81-35-42-16-6-3-7-17-42/h2-7,14-17,23-26,44-52,81,93H,8-13,18-22,27-38,68H2,1H3,(H2,69,94)(H2,70,97)(H,80,92)(H,82,95)(H,83,98)(H,84,96)(H,85,104)(H,86,99)(H,87,102)(H,88,103)(H,89,101)(H,90,100)(H4,71,72,77)(H4,73,74,78)(H4,75,76,79)/t44-,45-,46-,47-,48-,49-,50+,51-,52-/m0/s1
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| InChIKey |
JTJOQJUDWSKCHI-CGCUDAIJSA-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
Protein ID: PT01791, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor