General Information of the Compound
| Compound ID |
CP0380488
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| Compound Name |
(4R,7S,10S,13S,16S)-16-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
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| Structure |
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| Formula |
C41H59N13O9S2
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| Molecular Weight |
942.139
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
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| InChI |
InChI=1S/C41H59N13O9S2/c1-23(48-34(57)27(49-24(2)55)15-9-17-46-40(42)43)33(56)53-31-21-64-65-22-32(39(62)63)54-37(60)30(20-26-13-7-4-8-14-26)52-36(59)29(19-25-11-5-3-6-12-25)51-35(58)28(50-38(31)61)16-10-18-47-41(44)45/h3-8,11-14,23,27-32H,9-10,15-22H2,1-2H3,(H,48,57)(H,49,55)(H,50,61)(H,51,58)(H,52,59)(H,53,56)(H,54,60)(H,62,63)(H4,42,43,46)(H4,44,45,47)/t23-,27-,28-,29-,30-,31+,32-/m0/s1
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| InChIKey |
LUDUMCCMFRYVOR-ZYELEKFWSA-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: PT02059, C-X-C chemokine receptor type 4