General Information of the Compound
| Compound ID |
CP0491199
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| Compound Name |
2-((6S,9S,12R)-6-((1H-indol-3-yl)methyl)-12,16-dibenzyl-9-(3-guanidinopropyl)-5,8,11,14,17,20-hexaoxo-1,4,7,10,13,16-hexaazacycloicosan-4-yl)acetamide
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| Structure |
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| Formula |
C43H53N11O7
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| Molecular Weight |
835.967
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| Canonical SMILES |
NC(=O)CN1CCNC(=O)CCC(=O)N(Cc2ccccc2)CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
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| InChI |
InChI=1S/C43H53N11O7/c44-36(55)26-53-21-20-47-37(56)17-18-39(58)54(25-29-12-5-2-6-13-29)27-38(57)50-34(22-28-10-3-1-4-11-28)41(60)51-33(16-9-19-48-43(45)46)40(59)52-35(42(53)61)23-30-24-49-32-15-8-7-14-31(30)32/h1-8,10-15,24,33-35,49H,9,16-23,25-27H2,(H2,44,55)(H,47,56)(H,50,57)(H,51,60)(H,52,59)(H4,45,46,48)/t33-,34+,35-/m0/s1
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| InChIKey |
ORYWRHNGBVOBHL-XFQWPLCWSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor