10967/227 - QDB Compounds

QsarDB Repository

Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for human serum albumin binding. Q13-59-0008. Molcode Ltd., 2009.

Compound

ID:44
Name:N-{4-[[(2,4-diaminopteridin-6-yl)methyl](methyl)amino]benzoyl}-D-glutamic acid
Description:
Labels:
CAS:59-05-2
InChi Code:InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m1/s1

Properties

logK: HPLC chromatographic retention index on immobilized albumin [mM]

ValueSource or prediction
-0.77

experimental value

-0.7

QSAR: Model for in vitro protein binding assay (Training set)