General Information of the Compound
| Compound ID |
CP0858764
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| Compound Name |
(3R,6S,9S,12R)-12-benzyl-9-(3-carbamimidamidopropyl)-6-(1H-indol-3-ylmethyl)-19-nitro-5,8,11,14,17-pentaoxo-1',3',3,4,5,6,7,8,9,10,11,12,13,14,16,17-hexadecahydro-2H-spiro[1,4,7,10,13,16-benzothiapentazacyclononadecine-15,2'-indene]-3-carboxamide
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| Structure |
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| Formula |
C46H49N11O8S
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| Molecular Weight |
916.034
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(Cc3ccccc3C2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C46H49N11O8S/c47-39(58)37-25-66-38-17-16-30(57(64)65)21-32(38)40(59)56-46(22-27-11-4-5-12-28(27)23-46)44(63)55-35(19-26-9-2-1-3-10-26)42(61)52-34(15-8-18-50-45(48)49)41(60)53-36(43(62)54-37)20-29-24-51-33-14-7-6-13-31(29)33/h1-7,9-14,16-17,21,24,34-37,51H,8,15,18-20,22-23,25H2,(H2,47,58)(H,52,61)(H,53,60)(H,54,62)(H,55,63)(H,56,59)(H4,48,49,50)/t34-,35+,36-,37-/m0/s1
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| InChIKey |
XWJDTXJYFDVXAU-NBRFXYHLSA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor