General Information of the Compound
| Compound ID |
CP0402648
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| Compound Name |
(10S,13S,16S,19R,22S)-16-[3-(diaminomethylideneamino)propyl]-22-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-19-(naphthalen-2-ylmethyl)-8,12,15,18,21,24-hexaoxo-7,11,14,17,20,23-hexazaspiro[5.18]tetracosane-10-carboxamide
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| Structure |
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| Formula |
C47H57N13O7
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| Molecular Weight |
916.057
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCCC2)NC(=O)C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C47H57N13O7/c48-40(62)35-23-39(61)60-47(16-6-1-7-17-47)45(67)59-38(22-31-25-51-26-54-31)44(66)57-36(20-27-14-15-28-9-2-3-10-29(28)19-27)42(64)55-34(13-8-18-52-46(49)50)41(63)58-37(43(65)56-35)21-30-24-53-33-12-5-4-11-32(30)33/h2-5,9-12,14-15,19,24-26,34-38,53H,1,6-8,13,16-18,20-23H2,(H2,48,62)(H,51,54)(H,55,64)(H,56,65)(H,57,66)(H,58,63)(H,59,67)(H,60,61)(H4,49,50,52)/t34-,35-,36+,37-,38-/m0/s1
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| InChIKey |
ONUUGLJKQIIBGJ-ILOBPARPSA-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