General Information of the Compound
| Compound ID |
CP0513914
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| Compound Name |
3-[(2S,5S,8S,11R,14S)-14-[3-(diaminomethylideneamino)propyl]-11-[(4-hydroxyphenyl)methyl]-1,7-dimethyl-5,8-bis(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 |
C49H58N10O7
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| Molecular Weight |
899.066
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| Canonical SMILES |
CN1[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N(C)[C@@H](Cc2ccc3ccccc3c2)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/C49H58N10O7/c1-58-41(14-8-24-54-49(52)66)44(62)57-40(28-31-15-19-33-9-3-5-11-35(33)25-31)47(65)59(2)42(29-32-16-20-34-10-4-6-12-36(34)26-32)45(63)56-39(27-30-17-21-37(60)22-18-30)43(61)55-38(46(58)64)13-7-23-53-48(50)51/h3-6,9-12,15-22,25-26,38-42,60H,7-8,13-14,23-24,27-29H2,1-2H3,(H,55,61)(H,56,63)(H,57,62)(H4,50,51,53)(H3,52,54,66)/t38-,39+,40-,41-,42-/m0/s1
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| InChIKey |
TUZORBWXKFRUHL-GDLMWWPGSA-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