General Information of the Compound
| Compound ID |
CP0417679
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| Compound Name |
3-[(2S,5S,8S,11R,14S)-8-[(2S)-butan-2-yl]-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-1,7-dimethyl-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 |
C42H58N10O7
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| Molecular Weight |
814.989
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| Canonical SMILES |
CC[C@H](C)[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/C42H58N10O7/c1-5-25(2)35-38(56)49-32(23-26-15-18-30(53)19-16-26)36(54)48-31(12-8-20-46-41(43)44)39(57)51(3)34(13-9-21-47-42(45)59)37(55)50-33(40(58)52(35)4)24-27-14-17-28-10-6-7-11-29(28)22-27/h6-7,10-11,14-19,22,25,31-35,53H,5,8-9,12-13,20-21,23-24H2,1-4H3,(H,48,54)(H,49,56)(H,50,55)(H4,43,44,46)(H3,45,47,59)/t25-,31-,32+,33-,34-,35-/m0/s1
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| InChIKey |
LQUQSRPELHEVFP-FUDVOFFMSA-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