General Information of the Compound
| Compound ID |
CP0383563
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| Compound Name |
(5S,8R,11S,14S,17S)-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,2-dimethyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
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| Structure |
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| Formula |
C45H55N13O7
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| Molecular Weight |
890.019
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| Canonical SMILES |
CC1(C)NC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C45H55N13O7/c1-45(2)43(65)57-36(21-29-23-49-24-52-29)42(64)55-34(19-25-13-14-26-8-3-4-9-27(26)18-25)40(62)54-33(12-7-17-50-44(47)48)39(61)56-35(20-28-22-51-31-11-6-5-10-30(28)31)41(63)53-32(38(46)60)15-16-37(59)58-45/h3-6,8-11,13-14,18,22-24,32-36,51H,7,12,15-17,19-21H2,1-2H3,(H2,46,60)(H,49,52)(H,53,63)(H,54,62)(H,55,64)(H,56,61)(H,57,65)(H,58,59)(H4,47,48,50)/t32-,33-,34+,35-,36-/m0/s1
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| InChIKey |
KXCTVHIJPZQMDC-AGEXMYHWSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor