General Information of the Compound
| Compound ID |
CP0854212
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| Compound Name |
7-[(R)-3-Cyclohexyl-2-((R)-5-guanidino-pentanoylamino)-1-oxo-propylamino]-6-oxo-octahydro-quinolizine-4-carboxylic acid {(R)-1-[1-carbamoyl-2-((R)-4-chloro-phenyl)-ethylcarbamoyl]-4-ureido-butyl}-amide
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| Structure |
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| Formula |
C40H62ClN11O7
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| Molecular Weight |
844.459
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| Canonical SMILES |
N=C(N)NCCCCC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
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| InChI |
InChI=1S/C40H62ClN11O7/c41-26-16-14-25(15-17-26)22-30(34(42)54)51-35(55)28(11-7-21-47-40(45)59)49-37(57)32-12-6-10-27-18-19-29(38(58)52(27)32)50-36(56)31(23-24-8-2-1-3-9-24)48-33(53)13-4-5-20-46-39(43)44/h14-17,24,27-32H,1-13,18-23H2,(H2,42,54)(H,48,53)(H,49,57)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t27-,28-,29+,30-,31-,32+/m1/s1
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| InChIKey |
HZRZSSCBJUXEJR-OXODEJSPSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor