General Information of the Compound
| Compound ID |
CP0468864
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| Compound Name |
2-[3-[(3S,6S,9S,12R,15S)-9-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-7-methyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propyl]guanidine
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| Structure |
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| Formula |
C38H48N8O7
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| Molecular Weight |
728.851
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| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)N(C)C1=O
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| InChI |
InChI=1S/C38H48N8O7/c1-22(47)32-37(53)45(2)30(9-5-17-41-38(39)40)34(50)43-29(21-24-11-14-25-7-3-4-8-26(25)19-24)36(52)46-18-6-10-31(46)35(51)42-28(33(49)44-32)20-23-12-15-27(48)16-13-23/h3-4,7-8,11-16,19,22,28-32,47-48H,5-6,9-10,17-18,20-21H2,1-2H3,(H,42,51)(H,43,50)(H,44,49)(H4,39,40,41)/t22-,28-,29+,30+,31+,32+/m1/s1
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| InChIKey |
YUOIGDWNUHEUCU-WHOOXDAFSA-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: PT04108, Atypical chemokine receptor 3
Protein ID: PT02059, C-X-C chemokine receptor type 4