General Information of the Compound
| Compound ID |
CP0387548
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| Compound Name |
2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-naphthalen-2-yl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
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| Structure |
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| Formula |
C35H45N11O6
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| Molecular Weight |
715.816
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| Canonical SMILES |
NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC1=O)c1ccc2ccccc2c1
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| InChI |
InChI=1S/C35H45N11O6/c36-34(37)40-15-3-7-25-30(49)44-26(8-4-16-41-35(38)39)31(50)46-29(23-12-11-21-5-1-2-6-22(21)18-23)33(52)42-19-28(48)43-27(32(51)45-25)17-20-9-13-24(47)14-10-20/h1-2,5-6,9-14,18,25-27,29,47H,3-4,7-8,15-17,19H2,(H,42,52)(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,36,37,40)(H4,38,39,41)/t25-,26-,27+,29-/m0/s1
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| InChIKey |
UKSPHWPTEMVUBL-RZLMRTLUSA-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: PT02059, C-X-C chemokine receptor type 4
Protein ID: PT06053, C-X-C chemokine receptor type 4