General Information of the Compound
| Compound ID |
CP0462964
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| Compound Name |
(3S,6S,9R,12S,15S,23S)-15-[(2S)-2-aminohexanamido]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide
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| Structure |
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| Formula |
C52H69N15O8
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| Molecular Weight |
1032.221
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C52H69N15O8/c1-2-3-14-36(53)46(70)64-43-26-44(68)58-20-9-8-16-38(45(54)69)62-49(73)41(24-33-27-60-37-15-7-6-13-35(33)37)66-47(71)39(17-10-21-59-52(55)56)63-48(72)40(23-30-18-19-31-11-4-5-12-32(31)22-30)65-50(74)42(67-51(43)75)25-34-28-57-29-61-34/h4-7,11-13,15,18-19,22,27-29,36,38-43,60H,2-3,8-10,14,16-17,20-21,23-26,53H2,1H3,(H2,54,69)(H,57,61)(H,58,68)(H,62,73)(H,63,72)(H,64,70)(H,65,74)(H,66,71)(H,67,75)(H4,55,56,59)/t36-,38-,39-,40+,41-,42-,43-/m0/s1
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| InChIKey |
ZPANOUCVWZTSLE-VIONFHLBSA-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