General Information of the Compound
| Compound ID |
CP0493586
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| Compound Name |
(2S)-2-[[3-bromo-4-[(2,4-diamino-5-prop-2-enyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
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| Structure |
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| Formula |
C23H28BrN7O5
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| Molecular Weight |
562.425
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| Canonical SMILES |
Nc1nc(N)c2N(CC=C)C(CNc3ccc(cc3Br)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCc2n1
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| InChI |
InChI=1S/C23H28BrN7O5/c1-2-9-31-13(4-6-16-19(31)20(25)30-23(26)29-16)11-27-15-5-3-12(10-14(15)24)21(34)28-17(22(35)36)7-8-18(32)33/h2-3,5,10,13,17,27H,1,4,6-9,11H2,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,29,30)/t13?,17-/m0/s1
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| InChIKey |
WDHACPDURGLUTQ-RUINGEJQSA-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