Title: One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening.
Chemical Name:
4-(2,3-Dihydro-1H-inden-5-yl)thiazol-2-amine
CAS Number:
59543-75-8
Molecular Formula:
C12H12N2S
Molecular Weight:
216.3021
MDL Number:
MFCD06655211
SMILES:
Nc1scc(n1)c1ccc2c(c1)CCC2
Properties
Complexity:
234
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Rotatable Bond Count:
1
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
Title: One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening.