JAK3 Inhibitor I

Iupac Name：2,6-dibromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol

Molecular Weight：455.10072

Modify Date.: 2022-11-22 20:05

Introduction:

WHI-P97 is a rationally designed potent inhibitor of JAK-3.IC50 value:Target: JAK3Treatment of mast cells with WHI-P97 inhibited the translocation of 5-lipoxygenase (5-LO) from the nucleoplasm to the nuclear membrane and consequently 5-LO-dependent leukotriene (LT) synthesis after IgE receptor/FcepsilonRI crosslinking by >90% at low micromolar concentrations. WHI-P97 did not directly inhibit the enzymatic activity of 5-LO, but prevented its translocation to the nuclear membrane without a

2,6-dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenol is a member of quinazolines.

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1. Names and Identifiers

1.1 Name: JAK3 Inhibitor I
1.2 Synonyms: 2,6-dibromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol JAK3 Inhibitor I USP/EP/BP Phenol, 2,6-dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]- WHI P97 WHI-P 974-(3',5'-DibroMo-4-hydroxyphenyl)aMino-6,7-diMethoxyquinazoline WHI-P-97

1.3 CAS No.: 211555-05-4

1.4 CID: 3796

1.5 Molecular Formula: C16H13Br2N3O3 (isomer)

1.6 Inchi: InChI=1S/C16H13Br2N3O3/c1-23-13-5-9-12(6-14(13)24-2)19-7-20-16(9)21-8-3-10(17)15(22)11(18)4-8/h3-7,22H,1-2H3,(H,19,20,21)

1.7 InChkey: YVCXQRVVNQMZEI-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC

1.9 Isomers Smiles: COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C(=C3)Br)O)Br)OC

2. Properties

2.1 Density: 1.785

2.1 Boiling point: 470.9±45.0 °C(Predicted)

2.1 Refractive index: 1.716 (Predicted)

2.1 Flash Point: 238.6±28.7 °C (Predicted)

2.1 PSA: 76.50000

2.1 logP: 4.69420

2.1 pKa: 7.05±0.36(Predicted)

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Other Information

4.0 Mesh Entry Terms: 4-(3',5'-dibromo-4'-hydroxyphenyl)amino-6,7-dimethoxyquinazoline

5. Computational chemical data

Molecular Weight: 455.10072g/mol
Molecular Formula: C₁₆H₁₃Br₂N₃O₃
Compound Is Canonicalized: True
XLogP3-AA: 4.4
Exact Mass: 454.93032
Monoisotopic Mass: 452.93237
Complexity: 408
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 76.5
Heavy Atom Count: 24
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccB7MAAAGAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgBQCAABrAyBngY39vbIFgCgAyZjZACCiCkxIqQB2CA+7LiNLuLG+duEdCpu0BvK+jew0BMOIEABAgEiRABAgAIEAkSIAAAAAAAAAA==