General Information of the Compound
| Compound ID |
CP0525400
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| Compound Name |
3-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyrylamino)-benzene m-boronalide(methotrexate gama-(m-boronalide))
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| Structure |
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| Formula |
C26H28BN9O6
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| Molecular Weight |
573.379
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| Canonical SMILES |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(=O)Nc1cccc(c1)B(O)O)C(O)=O
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| InChI |
InChI=1S/C26H28BN9O6/c1-36(13-17-12-30-23-21(32-17)22(28)34-26(29)35-23)18-7-5-14(6-8-18)24(38)33-19(25(39)40)9-10-20(37)31-16-4-2-3-15(11-16)27(41)42/h2-8,11-12,19,41-42H,9-10,13H2,1H3,(H,31,37)(H,33,38)(H,39,40)(H4,28,29,30,34,35)
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| InChIKey |
ONOSXQXDILCQLT-UHFFFAOYSA-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