General Information of the Compound
| Compound ID |
CP0482961
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| Compound Name |
2-[3-[(2S,5S,8S,14S,17S,20R,23R)-5,8-dibenzyl-14-(hydroxymethyl)-17-methyl-3,6,9,12,15,18,21,24-octaoxo-20,23-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propyl]guanidine
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| Structure |
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| Formula |
C38H53N11O9S2
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| Molecular Weight |
872.044
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC1=O
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| InChI |
InChI=1S/C38H53N11O9S2/c1-21-31(52)48-28(19-59)37(58)49-29(20-60)36(57)45-24(13-8-14-41-38(39)40)33(54)47-26(16-23-11-6-3-7-12-23)34(55)46-25(15-22-9-4-2-5-10-22)32(53)42-17-30(51)44-27(18-50)35(56)43-21/h2-7,9-12,21,24-29,50,59-60H,8,13-20H2,1H3,(H,42,53)(H,43,56)(H,44,51)(H,45,57)(H,46,55)(H,47,54)(H,48,52)(H,49,58)(H4,39,40,41)/t21-,24-,25-,26-,27-,28-,29-/m0/s1
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| InChIKey |
PQOVOLYOYBBMRV-VNPODFCCSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01440, Melanocyte-stimulating hormone receptor