General Information of the Compound
| Compound ID |
CP0521744
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| Compound Name |
3-[(1S,4R,7S,10S,13S)-7-[3-(diaminomethylideneamino)propyl]-4-[(4-hydroxyphenyl)methyl]-9-methyl-13-(naphthalen-2-ylmethyl)-2,5,8,11,14-pentaoxo-3,6,9,12,15,24-hexazatetracyclo[13.11.0.017,25.018,23]hexacosa-17(25),18,20,22-tetraen-10-yl]propylurea
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| Structure |
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| Formula |
C47H55N11O7
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| Molecular Weight |
886.027
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2Cc3c(C[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C1=O)[nH]c1ccccc31
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| InChI |
InChI=1S/C47H55N11O7/c1-57-39(13-7-21-52-47(50)65)42(61)56-38(24-28-14-17-29-8-2-3-9-30(29)22-28)45(64)58-26-33-32-10-4-5-11-34(32)53-36(33)25-40(58)43(62)55-37(23-27-15-18-31(59)19-16-27)41(60)54-35(44(57)63)12-6-20-51-46(48)49/h2-5,8-11,14-19,22,35,37-40,53,59H,6-7,12-13,20-21,23-26H2,1H3,(H,54,60)(H,55,62)(H,56,61)(H4,48,49,51)(H3,50,52,65)/t35-,37+,38-,39-,40-/m0/s1
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| InChIKey |
JANIBDQKPPXRMU-LLEZEORVSA-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