General Information of the Compound
| Compound ID |
CP0468870
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| Compound Name |
3-[(3S,6S,9S,12R,15S)-9-[3-(diaminomethylideneamino)propyl]-7-methyl-3,12-bis(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 |
C44H54N10O6
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| Molecular Weight |
818.98
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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](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C44H54N10O6/c1-53-36(14-7-21-49-44(47)60)39(56)52-35(26-28-17-19-30-10-3-5-12-32(30)24-28)42(59)54-22-8-15-37(54)40(57)51-34(25-27-16-18-29-9-2-4-11-31(29)23-27)38(55)50-33(41(53)58)13-6-20-48-43(45)46/h2-5,9-12,16-19,23-24,33-37H,6-8,13-15,20-22,25-26H2,1H3,(H,50,55)(H,51,57)(H,52,56)(H4,45,46,48)(H3,47,49,60)/t33-,34+,35-,36-,37-/m0/s1
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| InChIKey |
PEINCWDADMYOAX-NCCXDUJKSA-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