General Information of the Compound
| Compound ID |
CP0430610
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24S,27S)-18,21-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-9,12-dimethyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-15-yl]acetamide
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| Structure |
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| Formula |
C44H60N12O9
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| Molecular Weight |
901.039
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=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](C)NC1=O
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| InChI |
InChI=1S/C44H60N12O9/c1-25-36(58)50-26(2)42(64)56-21-11-18-34(56)43(65)55-20-10-17-33(55)41(63)51-29(16-9-19-48-44(46)47)37(59)52-30(22-27-12-5-3-6-13-27)39(61)53-31(23-28-14-7-4-8-15-28)40(62)54-32(24-35(45)57)38(60)49-25/h3-8,12-15,25-26,29-34H,9-11,16-24H2,1-2H3,(H2,45,57)(H,49,60)(H,50,58)(H,51,63)(H,52,59)(H,53,61)(H,54,62)(H4,46,47,48)/t25-,26-,29-,30-,31-,32-,33-,34+/m0/s1
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| InChIKey |
LPRUCOCZSJHJNR-OAYFZSQUSA-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