General Information of the Compound
| Compound ID |
CP0404108
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| Compound Name |
(9S,12S,15S,18R,21S)-18-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-6,11,14,17,20,23-hexaoxo-5,10,13,16,19,22-hexazaspiro[3.19]tricosane-9-carboxamide
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| Structure |
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| Formula |
C42H53N13O7
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| Molecular Weight |
851.97
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C42H53N13O7/c43-35(57)29-13-14-34(56)55-42(15-7-16-42)40(62)54-33(20-26-22-46-23-49-26)39(61)52-31(18-24-8-2-1-3-9-24)37(59)51-30(12-6-17-47-41(44)45)36(58)53-32(38(60)50-29)19-25-21-48-28-11-5-4-10-27(25)28/h1-5,8-11,21-23,29-33,48H,6-7,12-20H2,(H2,43,57)(H,46,49)(H,50,60)(H,51,59)(H,52,61)(H,53,58)(H,54,62)(H,55,56)(H4,44,45,47)/t29-,30-,31+,32-,33-/m0/s1
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| InChIKey |
HUGYDNYMMALPAG-SYJCBOMESA-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