General Information of the Compound
| Compound ID |
CP0466676
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-21-benzyl-9-butyl-15-[3-(diaminomethylideneamino)propyl]-12-methyl-2,8,11,14,17,20,23,26-octaoxo-18-(2-phenylethyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-24-yl]propyl]guanidine
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| Structure |
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| Formula |
C50H74N14O8
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| Molecular Weight |
999.232
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
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| InChI |
InChI=1S/C50H74N14O8/c1-3-4-19-37-47(71)64-29-14-23-40(64)48(72)63-28-13-22-39(63)46(70)60-35(21-12-27-56-50(53)54)43(67)62-38(30-33-17-9-6-10-18-33)45(69)59-36(25-24-32-15-7-5-8-16-32)44(68)58-34(20-11-26-55-49(51)52)42(66)57-31(2)41(65)61-37/h5-10,15-18,31,34-40H,3-4,11-14,19-30H2,1-2H3,(H,57,66)(H,58,68)(H,59,69)(H,60,70)(H,61,65)(H,62,67)(H4,51,52,55)(H4,53,54,56)/t31-,34-,35-,36-,37-,38-,39-,40+/m0/s1
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| InChIKey |
XFXRRVQQDIUJRK-QPFBIXMUSA-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: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor