General Information of the Compound
| Compound ID |
CP0427047
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| Compound Name |
2-((6S,9S)-6-((1H-indol-3-yl)methyl)-13,16-dibenzyl-9-(3-guanidinopropyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexaazacyclohenicosan-4-yl)acetamide
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| Structure |
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| Formula |
C44H55N11O7
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| Molecular Weight |
849.994
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| Canonical SMILES |
NC(=O)CN1CCNC(=O)CCCC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC(=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/C44H55N11O7/c45-37(56)27-53-22-21-48-38(57)18-9-19-40(59)55(26-31-13-5-2-6-14-31)29-41(60)54(25-30-11-3-1-4-12-30)28-39(58)51-35(17-10-20-49-44(46)47)42(61)52-36(43(53)62)23-32-24-50-34-16-8-7-15-33(32)34/h1-8,11-16,24,35-36,50H,9-10,17-23,25-29H2,(H2,45,56)(H,48,57)(H,51,58)(H,52,61)(H4,46,47,49)/t35-,36-/m0/s1
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| InChIKey |
SMOLPOMQFBNJFJ-ZPGRZCPFSA-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