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1370256-78-2 | Urea, N-(4-methylphenyl)-N'-[5-[[7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]thio]-1,3,4-thiadiazol-2-yl]-
CAS No: 1370256-78-2 Catalog No: AG0012Q0 MDL No:
Product Description
Catalog Number:
AG0012Q0
Chemical Name:
Urea, N-(4-methylphenyl)-N'-[5-[[7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]thio]-1,3,4-thiadiazol-2-yl]-
CAS Number:
1370256-78-2
Molecular Formula:
C25H27N7O3S2
Molecular Weight:
537.6570
IUPAC Name:
1-(4-methylphenyl)-3-[5-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]urea
InChI:
InChI=1S/C25H27N7O3S2/c1-17-3-5-18(6-4-17)28-23(33)29-24-30-31-25(37-24)36-22-20-8-7-19(15-21(20)26-16-27-22)35-12-2-9-32-10-13-34-14-11-32/h3-8,15-16H,2,9-14H2,1H3,(H2,28,29,30,33)
InChI Key:
LKXFSTAQMOENSC-UHFFFAOYSA-N
SMILES:
O=C(Nc1nnc(s1)Sc1ncnc2c1ccc(c2)OCCCN1CCOCC1)Nc1ccc(cc1)C
Properties
Complexity:
712
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
537.162g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
537.657g/mol
Monoisotopic Mass:
537.162g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
168A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Discovery of the novel potent and selective FLT3 inhibitor 1-{5-[7-(3- morpholinopropoxy)quinazolin-4-ylthio]-[1,3,4]thiadiazol-2-yl}-3-p-tolylurea and its anti-acute myeloid leukemia (AML) activities in vitro and in vivo. | Journal of medicinal chemistry 20120426 |
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