General Information of the Compound
| Compound ID |
CP0380843
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| Compound Name |
2-[(3R,9S,12S,15S,21S,24S,27S)-9,21-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-12-methyl-2,8,11,14,17,20,23,26-octaoxo-18-phenyl-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 |
C49H62N12O9
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| Molecular Weight |
963.11
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C(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)NC1=O)c1ccccc1
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| InChI |
InChI=1S/C49H62N12O9/c1-29-41(63)58-36(27-31-16-7-3-8-17-31)47(69)61-25-13-22-38(61)48(70)60-24-12-21-37(60)45(67)55-33(20-11-23-53-49(51)52)42(64)56-34(26-30-14-5-2-6-15-30)44(66)59-40(32-18-9-4-10-19-32)46(68)57-35(28-39(50)62)43(65)54-29/h2-10,14-19,29,33-38,40H,11-13,20-28H2,1H3,(H2,50,62)(H,54,65)(H,55,67)(H,56,64)(H,57,68)(H,58,63)(H,59,66)(H4,51,52,53)/t29-,33-,34-,35-,36-,37-,38+,40?/m0/s1
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| InChIKey |
XKBSPKDFMWAVMQ-JMUQTYQMSA-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: PT01431, Melanocortin receptor 4
Protein ID: PT01440, Melanocyte-stimulating hormone receptor