General Information of the Compound
| Compound ID |
CP0391832
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| Compound Name |
2-[3-[(3R,9S,12S,15R,18S,21S)-15-benzyl-18-(1H-imidazol-5-ylmethyl)-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-12-yl]propyl]guanidine
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| Structure |
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| Formula |
C42H52N12O6
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| Molecular Weight |
820.956
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C42H52N12O6/c43-42(44)46-16-6-13-30-36(55)52-33(20-26-22-47-29-12-5-4-11-28(26)29)40(59)54-18-8-15-35(54)41(60)53-17-7-14-34(53)39(58)51-32(21-27-23-45-24-48-27)38(57)50-31(37(56)49-30)19-25-9-2-1-3-10-25/h1-5,9-12,22-24,30-35,47H,6-8,13-21H2,(H,45,48)(H,49,56)(H,50,57)(H,51,58)(H,52,55)(H4,43,44,46)/t30-,31+,32-,33-,34-,35+/m0/s1
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| InChIKey |
FAEZTVQVAUVPSC-JABDCJIOSA-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: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor