General Information of the Compound
| Compound ID |
CP0429196
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| Compound Name |
1-[(3aS,6aR)-2-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]prop-2-en-1-one
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| Structure |
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| Formula |
C28H37N9O
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| Molecular Weight |
515.666
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| Canonical SMILES |
CC(C)n1cnc2c(Nc3ccc(cc3)N3CCN(C)CC3)nc(nc12)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)C=C
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| InChI |
InChI=1S/C28H37N9O/c1-5-24(38)35-14-20-16-36(17-21(20)15-35)28-31-26(25-27(32-28)37(18-29-25)19(2)3)30-22-6-8-23(9-7-22)34-12-10-33(4)11-13-34/h5-9,18-21H,1,10-17H2,2-4H3,(H,30,31,32)/t20-,21+
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| InChIKey |
CBZIPGPDJXMUAK-OYRHEFFESA-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: PT00922, Epidermal growth factor receptor