General Information of the Compound
| Compound ID |
CP0389188
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| Compound Name |
3-[(3S,6S,9S,12R,15S)-9-[3-(diaminomethylideneamino)propyl]-7-methyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-12-(2-phenylethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-6-yl]propylurea
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| Structure |
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| Formula |
C41H54N10O6
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| Molecular Weight |
782.947
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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](CCc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C41H54N10O6/c1-50-33(15-8-22-46-41(44)57)36(53)49-32(25-27-17-19-28-12-5-6-13-29(28)24-27)39(56)51-23-9-16-34(51)37(54)47-30(20-18-26-10-3-2-4-11-26)35(52)48-31(38(50)55)14-7-21-45-40(42)43/h2-6,10-13,17,19,24,30-34H,7-9,14-16,18,20-23,25H2,1H3,(H,47,54)(H,48,52)(H,49,53)(H4,42,43,45)(H3,44,46,57)/t30-,31+,32+,33+,34+/m1/s1
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| InChIKey |
OUEFSOSHCWEGSM-OWIQAHIBSA-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