General Information of the Compound
| Compound ID |
CP0850181
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| Compound Name |
(3R,6S,9S,12S,25aS)-6-(3-carbamimidamidopropyl)-9-(1H-indol-3-ylmethyl)-3-(naphthalen-2-ylmethyl)-1,4,7,10,18,21-hexaoxo-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,21H,23H,24H,25H,25aH-pyrrolo[2,1-l]1,4,7,10,13,18-hexaazacyclotricosane-12-carboxamide
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| Structure |
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| Formula |
C45H55N11O7
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| Molecular Weight |
862.005
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)/C=C\C(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C45H55N11O7/c46-40(59)33-13-5-6-20-49-38(57)18-19-39(58)56-22-8-15-37(56)44(63)55-35(24-27-16-17-28-9-1-2-10-29(28)23-27)42(61)53-34(14-7-21-50-45(47)48)41(60)54-36(43(62)52-33)25-30-26-51-32-12-4-3-11-31(30)32/h1-4,9-12,16-19,23,26,33-37,51H,5-8,13-15,20-22,24-25H2,(H2,46,59)(H,49,57)(H,52,62)(H,53,61)(H,54,60)(H,55,63)(H4,47,48,50)/b19-18-/t33-,34-,35+,36-,37-/m0/s1
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| InChIKey |
YTZPUJBWCYPFRS-BKCCHETOSA-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