OSI-7904

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Synonyms
Status
Molecule Category Free-form
UNII ON177ZCE7M

Structure

InChI Key BRVFNEZMTRVUGW-QFIPXVFZSA-N
Smiles Cc1nc2ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc3c2c(=O)[nH]1
InChI
InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24N4O6
Molecular Weight 500.51
AlogP 3.27
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 152.69
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Thymidylate synthase inhibitor INHIBITOR PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 27-710 - - -
Enzyme Transferase
- 23-32 - 0.09-0.09 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 23 - - -
Homo sapiens
- 32 - 0.3 -
Toxoplasma gondii
- 27-710 - - -

Target Conservation

Protein: Thymidylate synthase
Description: Thymidylate synthase
Organism : Homo sapiens
P04818 ENSG00000176890

Cross References

Resources Reference
ChEMBL CHEMBL169896
FDA SRS ON177ZCE7M
KEGG C11374
PDB F89
PubChem 135403832
SureChEMBL SCHEMBL1649579
ZINC ZINC000003871820
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