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3-[3-[(2-Benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide

3-[3-[(2-Benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide structure

CAS No:
149092-50-2
Formula:
C19H15N3O3S2
Chemical Name:
3-[3-[(2-Benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide
Synonyms:
2-Propenamide,3-[3-[(2-benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-;3-[3-[(2-Benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide;AG 825;Tyrphostin AG 825
Categories:
Biochemical Engineering > Amino Acids and Derivatives

Description

ChEBI: An organic sulfide that consists of 1,3-benzothiazole-2-thiol in which the hydrogen attached to the sulfur atom is replaced by a 5-[(1E)-3-amino-2-cyano-3-oxoprop-1-en-1-yl]-2-hydroxy-3-methoxybenzyl group. It acts as an epidermal growth factor receptor antagonist.

3-[3-[(2-Benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide Basic Attributes

Molecular Weight：

397.47

Exact Mass：

397.47

Characteristics

PSA：

162.77000

XLogP3：

2.89

Appearance：

Yellow solid

Density：

1.5±0.1 g/cm3

Boiling Point：

689.3±65.0 °C at 760 mmHg

Flash Point：

370.7±34.3 °C

Refractive Index：

1.733

Water Solubility：

DMSO: soluble

Storage Conditions：

−20°C

Vapor Pressure：

1.24E-19mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

22-24/25

3-[3-[(2-Benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide Use and Manufacturing

Selective ErbB2 inhibitor (IC 50 values are 0.15 and 19 mM at ErbB2 and ErbB1 respectively). Preferentially triggers p38 MAP kinase-dependent apoptosis in androgen-independent prostate cancer cells.

Computed Properties

Molecular Weight:397.5
XLogP3:3.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:6
Exact Mass:397.05548370
Monoisotopic Mass:397.05548370
Topological Polar Surface Area:163
Heavy Atom Count:27
Complexity:621
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 3-[3-[(2-Benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

3-[3-[(2-Benzothiazolylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide

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