General Information of the Compound
| Compound ID |
CP0389146
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| Compound Name |
3-[(3S,6S,9S,12R,15S)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-7-methyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propylurea
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| Structure |
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| Formula |
C42H53N11O6
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| Molecular Weight |
807.957
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C42H53N11O6/c1-52-34(14-7-19-47-42(45)59)37(55)51-33(22-25-16-17-26-9-2-3-10-27(26)21-25)40(58)53-20-8-15-35(53)38(56)50-32(23-28-24-48-30-12-5-4-11-29(28)30)36(54)49-31(39(52)57)13-6-18-46-41(43)44/h2-5,9-12,16-17,21,24,31-35,48H,6-8,13-15,18-20,22-23H2,1H3,(H,49,54)(H,50,56)(H,51,55)(H4,43,44,46)(H3,45,47,59)/t31-,32+,33-,34-,35-/m0/s1
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| InChIKey |
OCTNHAVNRLEEHJ-XJZSZEIDSA-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