General Information of the Compound
| Compound ID |
CP0870609
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| Compound Name |
(7S,10R,13S,16S,19R)-10-benzyl-13-(3-carbamimidamidopropyl)-19-carbamoyl-16-(1H-indol-3-ylmethyl)-N-methyl-N,2,8,11,14,17-hexaoxo-21-thia-3,9,12,15,18-pentaazatricyclo[20.4.0.0^{3,7}]hexacosa-1(26),22,24-trien-25-aminium
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| Structure |
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| Formula |
C41H47N11O8S
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| Molecular Weight |
853.963
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=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/C41H47N11O8S/c42-35(53)32-22-61-34-15-14-25(52(59)60)20-27(34)40(58)51-17-7-13-33(51)39(57)49-30(18-23-8-2-1-3-9-23)37(55)47-29(12-6-16-45-41(43)44)36(54)48-31(38(56)50-32)19-24-21-46-28-11-5-4-10-26(24)28/h1-5,8-11,14-15,20-21,29-33,46H,6-7,12-13,16-19,22H2,(H2,42,53)(H,47,55)(H,48,54)(H,49,57)(H,50,56)(H4,43,44,45)/t29-,30+,31-,32-,33-/m0/s1
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| InChIKey |
XGLRKMGBEOEUSM-WUXKFAKNSA-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