General Information of the Compound
| Compound ID |
CP0422791
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| Compound Name |
[4-[(2S)-2-acetamido-3-[[(2S)-1-[[(2S)-1-(dioctylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
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| Structure |
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| Formula |
C35H61N4O8P
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| Molecular Weight |
696.867
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| Canonical SMILES |
CCCCCCCCN(CCCCCCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(C)=O)C(C)C
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| InChI |
InChI=1S/C35H61N4O8P/c1-7-9-11-13-15-17-23-39(24-18-16-14-12-10-8-2)35(43)27(5)36-34(42)32(26(3)4)38-33(41)31(37-28(6)40)25-29-19-21-30(22-20-29)47-48(44,45)46/h19-22,26-27,31-32H,7-18,23-25H2,1-6H3,(H,36,42)(H,37,40)(H,38,41)(H2,44,45,46)/t27-,31-,32-/m0/s1
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| InChIKey |
NUFOBLSTYVVCSD-GFLPGQDNSA-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: PT00879, Proto-oncogene tyrosine-protein kinase Src
Protein ID: PT01071, Tyrosine-protein kinase ABL1