C791-0578 Screening compound: N-(5-bromo-2-pyridyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea

C791-0578 Screening compound: N-(5-bromo-2-pyridyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea
C791-0578 Screening compound: N-(5-bromo-2-pyridyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0578
N-(5-bromo-2-pyridyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C791-0578

Molecular Formula

C19H20BrN5O2S (C19 H20 BrN5 O2 S)

Compound Name

N-(5-bromo-2-pyridyl)-N'-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)urea

IUPAC name

1-(5-bromopyridin-2-yl)-3-{412-dimethyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-trien-5-yl}urea

SMILES

CC(CCC1=Nc2c3c(C)c(NC(Nc(cc4)ncc4Br)=O)s2)CCN1C3=O

InChI

InChI=1S/C19H20BrN5O2S/c1-10-3-6-14-23-17-15(18(26)25(14)8-7-10)11(2)16(28-17)24-19(27)22-13-5-4-12(20)9-21-13/h4-5,9-10H,3,6-8H2,1-2H3,(H2,21,22,24,27)/t10-/m1/s1

InChI Key

XHUQDYKKPYBFJY-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD14795815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.364

Distribution Coefficient, logD

4.363

Water Solubility, LogSw

-4.23

Polar Surface Area

67.406

Acid Dissociation Constant (pKa)

9.97

Base Dissociation Constant (pKb)

2.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.80

C791-0578 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Chelators targeting matrix metalloproteinases library (8930 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Cancer
  • Digestive system
  • Cardiovascular
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Kinases
  • Proteases
  • Others
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C791-0578 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0578
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0578
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of C791-0578 available by request