General Information of the Compound
| Compound ID |
CP0455314
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| Compound Name |
2-[3-[(3R,9S,12S,18S,21S,24S,27S)-9,18,21-tribenzyl-15-ethyl-12-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-24-yl]propyl]guanidine
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| Structure |
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| Formula |
C50H65N11O8
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| Molecular Weight |
948.139
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| Canonical SMILES |
CCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
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| InChI |
InChI=1S/C50H65N11O8/c1-3-35-43(63)54-31(2)42(62)59-39(30-34-20-11-6-12-21-34)48(68)61-27-15-24-41(61)49(69)60-26-14-23-40(60)47(67)56-36(22-13-25-53-50(51)52)44(64)57-38(29-33-18-9-5-10-19-33)46(66)58-37(45(65)55-35)28-32-16-7-4-8-17-32/h4-12,16-21,31,35-41H,3,13-15,22-30H2,1-2H3,(H,54,63)(H,55,65)(H,56,67)(H,57,64)(H,58,66)(H,59,62)(H4,51,52,53)/t31-,35?,36-,37-,38-,39-,40-,41+/m0/s1
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| InChIKey |
YYFWQUJHYRDEFR-GTCRZPLGSA-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: PT01440, Melanocyte-stimulating hormone receptor