General Information of the Compound
| Compound ID |
CP0402782
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21R,24S)-12-(aminomethyl)-21-benzyl-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-18-yl]propyl]guanidine
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| Structure |
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| Formula |
C42H56N12O7
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| Molecular Weight |
840.987
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
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| InChI |
InChI=1S/C42H56N12O7/c1-24-40(60)54-19-9-16-34(54)41(61)53-18-8-15-33(53)39(59)51-30(20-25-10-3-2-4-11-25)36(56)49-29(14-7-17-46-42(44)45)35(55)50-31(37(57)52-32(22-43)38(58)48-24)21-26-23-47-28-13-6-5-12-27(26)28/h2-6,10-13,23-24,29-34,47H,7-9,14-22,43H2,1H3,(H,48,58)(H,49,56)(H,50,55)(H,51,59)(H,52,57)(H4,44,45,46)/t24-,29-,30+,31-,32-,33-,34+/m0/s1
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| InChIKey |
AFKJOTFKRGZSHP-NRVYVHGTSA-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: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor