General Information of the Compound
| Compound ID |
CP0471606
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| Compound Name |
3-[(3S,6S,9S,12R,15S)-12-[(4-benzoylphenyl)methyl]-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 |
C47H56N10O7
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| Molecular Weight |
873.028
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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](Cc2ccc(cc2)C(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C47H56N10O7/c1-56-38(15-8-24-52-47(50)64)42(60)55-37(28-30-19-20-31-10-5-6-13-34(31)26-30)45(63)57-25-9-16-39(57)43(61)54-36(41(59)53-35(44(56)62)14-7-23-51-46(48)49)27-29-17-21-33(22-18-29)40(58)32-11-3-2-4-12-32/h2-6,10-13,17-22,26,35-39H,7-9,14-16,23-25,27-28H2,1H3,(H,53,59)(H,54,61)(H,55,60)(H4,48,49,51)(H3,50,52,64)/t35-,36+,37-,38-,39-/m0/s1
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| InChIKey |
KNQYXKCBEKHZME-LIWUZWDESA-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