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BMH21

BMH21 structure

CAS No:
896705-16-1
Formula:
C21H20N4O2
Chemical Name:
BMH21
Synonyms:
BMH21;N-[2-(dimethylamino)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;BMH-21 N-[2-(Dimethylamino)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;N-[2-(Dimethylamino)ethyl]-12-oxo-2H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
Categories:
Biochemical Engineering > Inhibitors

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BMH21 Basic Attributes

Molecular Weight：

360.4091

Exact Mass：

360.159

EC Number：

-0

NSC Number：

751342

DSSTox ID：

DTXSID10393157

Characteristics

PSA：

XLogP3：

2.3

Appearance：

light yellow to dark yellow

Water Solubility：

DMSO: soluble 1mg/mL, clear (warmed)

Storage Conditions：

2-8°C

Safety Information

hazard class code：

Marks：

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

Drug Information

MeSH：

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

MeSH Entry Terms：

BMH-21

BMH21 Use and Manufacturing

Method A: Synthesis of amide analogues (4). N-[2-(dimethylamino)ethyl]-12- oxo-12H-benzo[g]pyrido[2, l-b]quinazoline-4-carboxamide.Method A: Synthesis of amide analogues (4). N-[2-(dimethylamino)ethyl]-12- oxo-12H-benzo[g]pyrido[2, l-b]quinazoline-4-carboxamide.To a solution of 12-oxo-12H- benzo[g]pyrido[2, l-b]quinazoline-4-carboxylic acid (50.mg, 0.17 mmol) and TBTU (82.9 mg, 0.26 mmol) in DMF (1 mL) was added DIPEA (90 mu, 0.52 mmol). After the contents were stirred at room temperature for 15 minutes, N, N-dimethylethylenediamine (28.4 mu^, 0.26 mmol) was added, and stirring continued for 16 hours (for convenience). Added reaction mixture to 100 mL cold water with stirring. Collected solid by filtration and dried under vacuum to give N-[2-(dimethylamino)ethyl]-12-oxo-12H-benzo[g]pyrido[2, l- b]quinazoline-4-carboxamide (36 mg, 0.10 mmol, 58.0 percent yield) as a yellow solid. 1H NMR (400 MHz, DMSO-d6) delta ppm 11.50 (br. s., 1 H) 9.10 (s, 1 H) 8.91 (d, J=5.81 Hz, 1 H) 8.55 (d, J=5.56 Hz, 1 H) 8.28 - 8.34 (m, 2 H) 8.12 (d, J=8.34 Hz, 1 H) 7.73 (t, J=7.45 Hz, 1 H) 7.61 (t, J=7.33 Hz, 1 H) 7.05 (t, J=7.07 Hz, 1 H) 3.56 (d, J=5.05 Hz, 2 H) 2.59 (t, J=5.94 Hz, 2 H) 2.40 (s, 6 H). 1H NMR (400 MHz, CDC13) delta ppm 1 1.70 (br. s., 1 H) 9.10 (s, 1 H) 8.94 (dd, J=7.33, 1.77 Hz, 1 H) 8.73 (dd, J=6.82, 1.77 Hz, 1 H) 8.29 (s, 1 H) 8.12 (d, J=8.59 Hz, 1 H) 8.00 (d, J=8.34 Hz, 1 H) 7.66 (t, J=7.58 Hz, 1 H) 7.52 - 7.60 (m, 1 H) 6.89 (t, J=7.07 Hz, 1 H) 3.66 - 3.77 (m, 2 H) 2.71 (t, J=6.06 Hz, 2 H) 2.49 (s, 6 H). MS [M+l] = 361.

Computed Properties

Molecular Weight:360.4
XLogP3:2.3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:360.15862589
Monoisotopic Mass:360.15862589
Topological Polar Surface Area:65
Heavy Atom Count:27
Complexity:709
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes