General Information of the Compound
| Compound ID |
CP0471607
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| Compound Name |
3-[(2S,5S,8S,11R,14S)-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-1-methyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylurea
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| Structure |
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| Formula |
C46H55N11O7
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| Molecular Weight |
874.016
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O
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| InChI |
InChI=1S/C46H55N11O7/c1-57-39(13-7-21-51-46(49)64)43(62)56-37(24-28-14-17-29-8-2-3-9-30(29)22-28)41(60)55-38(25-31-26-52-34-11-5-4-10-33(31)34)42(61)54-36(23-27-15-18-32(58)19-16-27)40(59)53-35(44(57)63)12-6-20-50-45(47)48/h2-5,8-11,14-19,22,26,35-39,52,58H,6-7,12-13,20-21,23-25H2,1H3,(H,53,59)(H,54,61)(H,55,60)(H,56,62)(H4,47,48,50)(H3,49,51,64)/t35-,36+,37-,38-,39-/m0/s1
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| InChIKey |
BHZWLXJZXDGAGY-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