General Information of the Compound
| Compound ID |
CP0014759
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| Compound Name |
(3S)-3-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[[(2S)-2-cyclohexyl-2-[[(2S)-3-cyclohexyl-2-(1,2-oxazole-5-carbonylamino)propanoyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]benzoyl]amino]-4-[4-[3-[(4-methoxypyridin-2-yl)amino]propoxy]phenyl]butanoic acid
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| Formula |
C64H90N10O16
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| Molecular Weight |
1255.478
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| Canonical SMILES |
COc1ccnc(NCCCOc2ccc(C[C@@H](CC(O)=O)NC(=O)c3ccc(OCc4cn(CCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](NC(=O)[C@H](CC5CCCCC5)NC(=O)c5ccno5)C5CCCCC5)nn4)cc3)cc2)c1
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| InChI |
InChI=1S/C64H90N10O16/c1-81-55-21-24-66-58(44-55)65-23-8-28-88-53-17-13-48(14-18-53)41-51(43-59(75)76)69-61(77)50-15-19-54(20-16-50)89-46-52-45-74(73-72-52)27-30-83-32-34-85-36-38-87-40-39-86-37-35-84-33-31-82-29-26-67-64(80)60(49-11-6-3-7-12-49)71-62(78)56(42-47-9-4-2-5-10-47)70-63(79)57-22-25-68-90-57/h13-22,24-25,44-45,47,49,51,56,60H,2-12,23,26-43,46H2,1H3,(H,65,66)(H,67,80)(H,69,77)(H,70,79)(H,71,78)(H,75,76)/t51-,56-,60-/m0/s1
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| InChIKey |
LTPBYYPADDICAK-KHNNPNHYSA-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