General Information of the Compound
| Compound ID |
CP0571907
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| Compound Name |
(1R,9S,12R)-13-[3-methyl-8-(3-pyrrolidin-1-ylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazine-6-carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-one
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| Structure |
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| Formula |
C28H36N8O2
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| Molecular Weight |
516.65
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| Canonical SMILES |
CC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c1cc(NCCCN2CCCC2)c2nnc(C)n2n1
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| InChI |
InChI=1S/C28H36N8O2/c1-17(2)24-25-20-10-5-4-9-19(20)15-23(27(37)30-24)35(25)28(38)22-16-21(26-32-31-18(3)36(26)33-22)29-11-8-14-34-12-6-7-13-34/h4-5,9-10,16-17,23-25,29H,6-8,11-15H2,1-3H3,(H,30,37)/t23-,24+,25+/m0/s1
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| InChIKey |
XYPBPHZMEOCLHP-ISJGIBHGSA-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: PT03639, ATPase family AAA domain-containing protein 2
Protein ID: PT01462, Bromodomain-containing protein 4