General Information of the Compound
| Compound ID |
CP0472891
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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)-1,7-dimethyl-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 |
C47H57N11O7
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| Molecular Weight |
888.043
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)[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/C47H57N11O7/c1-57-39(14-8-22-52-47(50)65)42(61)56-38(25-29-15-18-30-9-3-4-10-31(30)23-29)45(64)58(2)40(26-32-27-53-35-12-6-5-11-34(32)35)43(62)55-37(24-28-16-19-33(59)20-17-28)41(60)54-36(44(57)63)13-7-21-51-46(48)49/h3-6,9-12,15-20,23,27,36-40,53,59H,7-8,13-14,21-22,24-26H2,1-2H3,(H,54,60)(H,55,62)(H,56,61)(H4,48,49,51)(H3,50,52,65)/t36-,37+,38-,39-,40-/m0/s1
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| InChIKey |
OSGIEBKVHBEXHN-DRTMTWGASA-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