General Information of the Compound
| Compound ID |
CP0870111
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| Compound Name |
(3R,6S,9S,12R,15S)-12-benzyl-9-(3-carbamimidamidopropyl)-15-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-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 |
C42H47N13O8S
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| Molecular Weight |
893.988
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)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/C42H47N13O8S/c43-36(56)34-21-64-35-13-12-26(55(62)63)18-28(35)37(57)51-33(17-25-20-46-22-49-25)41(61)52-31(15-23-7-2-1-3-8-23)39(59)50-30(11-6-14-47-42(44)45)38(58)53-32(40(60)54-34)16-24-19-48-29-10-5-4-9-27(24)29/h1-5,7-10,12-13,18-20,22,30-34,48H,6,11,14-17,21H2,(H2,43,56)(H,46,49)(H,50,59)(H,51,57)(H,52,61)(H,53,58)(H,54,60)(H4,44,45,47)/t30-,31+,32-,33-,34-/m0/s1
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| InChIKey |
ROTHBSFMHAHRTG-VLGXOXMCSA-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