General Information of the Compound
| Compound ID |
CP0870610
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| Compound Name |
(3R,6S,9S,12R,15S)-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)-12-(naphthalen-2-ylmethyl)-19-nitro-5,8,11,14,17-pentaoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1,4,7,10,13,16-benzothiapentazacyclononadecine-3-carboxamide
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| Structure |
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| Formula |
C46H49N13O8S
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| Molecular Weight |
944.048
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)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/C46H49N13O8S/c47-40(60)38-23-68-39-14-13-30(59(66)67)20-32(39)41(61)55-37(19-29-22-50-24-53-29)45(65)56-35(17-25-11-12-26-6-1-2-7-27(26)16-25)43(63)54-34(10-5-15-51-46(48)49)42(62)57-36(44(64)58-38)18-28-21-52-33-9-4-3-8-31(28)33/h1-4,6-9,11-14,16,20-22,24,34-38,52H,5,10,15,17-19,23H2,(H2,47,60)(H,50,53)(H,54,63)(H,55,61)(H,56,65)(H,57,62)(H,58,64)(H4,48,49,51)/t34-,35+,36-,37-,38-/m0/s1
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| InChIKey |
JCWSTHXQYUMWKE-VNACGOBZSA-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