General Information of the Compound
| Compound ID |
CP0391830
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| Compound Name |
2-[(3R,9S,12S,15S,18R,21S)-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-9-yl]acetamide
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| Structure |
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| Formula |
C40H51N11O7
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| Molecular Weight |
797.918
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| Canonical SMILES |
NC(=O)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
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| InChI |
InChI=1S/C40H51N11O7/c41-33(52)21-30-38(57)51-18-8-15-32(51)39(58)50-17-7-14-31(50)37(56)48-28(19-23-9-2-1-3-10-23)35(54)46-27(13-6-16-44-40(42)43)34(53)47-29(36(55)49-30)20-24-22-45-26-12-5-4-11-25(24)26/h1-5,9-12,22,27-32,45H,6-8,13-21H2,(H2,41,52)(H,46,54)(H,47,53)(H,48,56)(H,49,55)(H4,42,43,44)/t27-,28+,29-,30-,31-,32+/m0/s1
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| InChIKey |
LUIJNLJSVYPYGD-AAWHSFAPSA-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