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389850-21-9 | p-Nitropifithrin-α
CAS No: 389850-21-9 Catalog No: AG01ENGP MDL No:
Product Description
Catalog Number:
AG01ENGP
Chemical Name:
p-Nitropifithrin-α
CAS Number:
389850-21-9
Molecular Formula:
C15H16BrN3O3S
Molecular Weight:
398.2748
IUPAC Name:
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-nitrophenyl)ethanone;hydrobromide
InChI:
InChI=1S/C15H15N3O3S.BrH/c16-15-17(12-3-1-2-4-14(12)22-15)9-13(19)10-5-7-11(8-6-10)18(20)21;/h5-8,16H,1-4,9H2;1H
InChI Key:
NXPCMOGORSWOLH-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])Cn1c(=N)sc2c1CCCC2.Br
Properties
Complexity:
533
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
397.01g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
398.275g/mol
Monoisotopic Mass:
397.01g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Imino-tetrahydro-benzothiazole derivatives as p53 inhibitors: discovery of a highly potent in vivo inhibitor and its action mechanism. | Journal of medicinal chemistry 20060615 |
| Novel cyclized Pifithrin-alpha p53 inactivators: synthesis and biological studies. | Bioorganic & medicinal chemistry letters 20050315 |
| Novel p53 inactivators with neuroprotective action: syntheses and pharmacological evaluation of 2-imino-2,3,4,5,6,7-hexahydrobenzothiazole and 2-imino-2,3,4,5,6,7-hexahydrobenzoxazole derivatives. | Journal of medicinal chemistry 20021107 |
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