General Information of the Compound
| Compound ID |
CP0391831
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| Compound Name |
2-[3-[(3R,9S,12S,15R,18S)-15-benzyl-9-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazatricyclo[16.3.0.03,7]henicosan-12-yl]propyl]guanidine
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| Structure |
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| Formula |
C36H45N9O5
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| Molecular Weight |
683.814
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C36H45N9O5/c37-36(38)39-16-6-13-26-31(46)43-28(20-23-21-40-25-12-5-4-11-24(23)25)34(49)45-18-8-15-30(45)35(50)44-17-7-14-29(44)33(48)42-27(32(47)41-26)19-22-9-2-1-3-10-22/h1-5,9-12,21,26-30,40H,6-8,13-20H2,(H,41,47)(H,42,48)(H,43,46)(H4,37,38,39)/t26-,27+,28-,29-,30+/m0/s1
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| InChIKey |
HVICDAHQGJLSFQ-PBIKNJLJSA-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: PT01440, Melanocyte-stimulating hormone receptor