TALOTREXIN

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Synonyms
Status
Molecule Category Free-form
UNII A8E516A20K

Structure

InChI Key NYQPLPNEESYGNO-IBGZPJMESA-N
Smiles Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)cnc2n1
InChI
InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H27N9O6
Molecular Weight 573.57
AlogP 1.29
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 12.0
Polar Surface Area 248.43
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 1.28-864 - - -
Homo sapiens
- 2.47-5.26 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL590985
DrugBank DB06178
FDA SRS A8E516A20K
PDB COP
PubChem 130731
SureChEMBL SCHEMBL1060263
ZINC ZINC000003807186
CONTENTS