General Information of the Compound
| Compound ID |
CP0683934
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| Compound Name |
(R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-butyrylamino)-pentanedioic acid TFA
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| Structure |
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| Formula |
C33H33F4N5O11
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| Molecular Weight |
751.643
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| Canonical SMILES |
C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C31H32FN5O9.C2HF3O2/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40;3-2(4,5)1(6)7/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42);(H,6,7)/t23-,24+;/m1./s1
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| InChIKey |
WMVDJPIOHSAUFT-ITNPDYSASA-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: PT01883, Thymidylate synthase
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000341 | WIL2 | Homo sapiens (Human) | 2 |
| 1 |
IC50 = 93 nM
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TI
LI
LO
TS
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| 2 |
IC50 = 170 nM
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TI
LI
LO
TS
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