General Information of the Compound
| Compound ID |
CP0851558
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[(1S)-1-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]-4-methyl-pentanamide
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| Structure |
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| Formula |
C46H71N17O8
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| Molecular Weight |
990.185
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C46H71N17O8/c1-25(2)21-36(42(70)59-33(12-7-19-55-45(50)51)40(68)61-35(38(47)66)22-27-14-16-29(65)17-15-27)62-41(69)34(13-8-20-56-46(52)53)60-43(71)37(23-28-24-57-31-10-5-4-9-30(28)31)63-39(67)32(58-26(3)64)11-6-18-54-44(48)49/h4-5,9-10,14-17,24-25,32-37,57,65H,6-8,11-13,18-23H2,1-3H3,(H2,47,66)(H,58,64)(H,59,70)(H,60,71)(H,61,68)(H,62,69)(H,63,67)(H4,48,49,54)(H4,50,51,55)(H4,52,53,56)/t32-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
QFDKGMCHXMRSPL-DUGSHLAESA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01795, Neuropeptide Y receptor type 5