General Information of the Compound
| Compound ID |
CP0262139
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| Compound Name |
[(1R)-1-[(3S,6S,9S,12S,15S)-19-[6-[2-(1-acetylindol-3-yl)ethylamino]-6-oxohexyl]-3-carbamoyl-9-(hydroxymethyl)-15-(2-methylpropyl)-5,8,11,14,17,20-hexaoxo-12-[[3-(8-phenyloctyl)imidazol-4-yl]methyl]-1-thia-4,7,10,13,16,19-hexazacyclohenicos-6-yl]ethyl] dihydrogen phosphate
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| Structure |
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| Formula |
C58H84N11O14PS
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| Molecular Weight |
1222.414
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)CN(CCCCCC(=O)NCCc2cn(C(C)=O)c3ccccc23)C(=O)CSC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cncn2CCCCCCCCc2ccccc2)NC1=O)[C@@H](C)OP(O)(O)=O)C(N)=O
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| InChI |
InChI=1S/C58H84N11O14PS/c1-38(2)29-45-55(76)63-46(30-43-31-60-37-68(43)28-17-8-6-5-7-11-19-41-20-12-9-13-21-41)56(77)64-47(34-70)57(78)66-53(39(3)83-84(80,81)82)58(79)65-48(54(59)75)35-85-36-52(74)67(33-51(73)62-45)27-18-10-14-24-50(72)61-26-25-42-32-69(40(4)71)49-23-16-15-22-44(42)49/h9,12-13,15-16,20-23,31-32,37-39,45-48,53,70H,5-8,10-11,14,17-19,24-30,33-36H2,1-4H3,(H2,59,75)(H,61,72)(H,62,73)(H,63,76)(H,64,77)(H,65,79)(H,66,78)(H2,80,81,82)/t39-,45+,46+,47+,48-,53+/m1/s1
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| InChIKey |
DEHXVDBTGRNEJG-GSESMZNDSA-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