General Information of the Compound
| Compound ID |
CP0471610
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| Compound Name |
3-[(2S,5S,8S,11R,14S)-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-1,7-dimethyl-8-(2-methylsulfanylethyl)-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylurea
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| Structure |
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| Formula |
C41H56N10O7S
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| Molecular Weight |
833.029
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| Canonical SMILES |
CSCC[C@@H]1N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=O)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
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| InChI |
InChI=1S/C41H56N10O7S/c1-50-33(11-7-20-46-41(44)58)36(54)49-32(24-26-12-15-27-8-4-5-9-28(27)22-26)39(57)51(2)34(18-21-59-3)37(55)48-31(23-25-13-16-29(52)17-14-25)35(53)47-30(38(50)56)10-6-19-45-40(42)43/h4-5,8-9,12-17,22,30-34,52H,6-7,10-11,18-21,23-24H2,1-3H3,(H,47,53)(H,48,55)(H,49,54)(H4,42,43,45)(H3,44,46,58)/t30-,31+,32-,33-,34-/m0/s1
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| InChIKey |
LVYPMNORORECSI-VLGXOXMCSA-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