General Information of the Compound
| Compound ID |
CP0899057
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| Compound Name |
Brintonamide E
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| Structure |
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| Formula |
C48H66N6O10
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| Molecular Weight |
887.088
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| Canonical SMILES |
CC[C@H](C)[C@@H](OC(=O)/C=C\c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
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| InChI |
InChI=1S/C48H66N6O10/c1-9-32(4)42(64-41(56)25-24-34-18-12-10-13-19-34)47(61)53-26-16-22-36(53)43(57)49-30-40(55)51(6)38(28-31(2)3)44(58)50-33(5)45(59)52(7)39(29-35-20-14-11-15-21-35)46(60)54-27-17-23-37(54)48(62)63-8/h10-15,18-21,24-25,31-33,36-39,42H,9,16-17,22-23,26-30H2,1-8H3,(H,49,57)(H,50,58)/b25-24-/t32-,33-,36-,37-,38-,39+,42+/m0/s1
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| InChIKey |
BLBGDRJUWRFEDQ-QPAOXQKGSA-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: PT05484, C-C chemokine receptor type 10
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01693, Somatostatin receptor type 3
Protein ID: PT01290, Substance-K receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000111 | MDA-MB-231 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 14900 nM
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