General Information of the Compound
| Compound ID |
CP0521751
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| Compound Name |
3-[(3S,6S,9S,12R,15S)-12-(1-benzothiophen-3-ylmethyl)-9-[3-(diaminomethylideneamino)propyl]-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 |
C42H52N10O6S
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| Molecular Weight |
825.009
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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](Cc2csc3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C42H52N10O6S/c1-51-33(13-7-19-47-42(45)58)37(54)50-32(22-25-16-17-26-9-2-3-10-27(26)21-25)40(57)52-20-8-14-34(52)38(55)49-31(23-28-24-59-35-15-5-4-11-29(28)35)36(53)48-30(39(51)56)12-6-18-46-41(43)44/h2-5,9-11,15-17,21,24,30-34H,6-8,12-14,18-20,22-23H2,1H3,(H,48,53)(H,49,55)(H,50,54)(H4,43,44,46)(H3,45,47,58)/t30-,31+,32-,33-,34-/m0/s1
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| InChIKey |
YTPXYIVSJNRZCQ-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