C791-0567 Screening compound: N-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)-N'-(3,4-dimethylphenyl)urea

C791-0567 Screening compound: N-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)-N'-(3,4-dimethylphenyl)urea
C791-0567 Screening compound: N-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)-N'-(3,4-dimethylphenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0567
N-(3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)-N'-(3,4-dimethylphenyl)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

C791-0567

Molecular Formula

C22H26N4O2S (C22 H26 N4 O2 S)

Compound Name

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

IUPAC name

3-{412-dimethyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-trien-5-yl}-1-(34-dimethylphenyl)urea

SMILES

CC(CCC1=Nc2c3c(C)c(NC(Nc4cc(C)c(C)cc4)=O)s2)CCN1C3=O

InChI

InChI=1S/C22H26N4O2S/c1-12-5-8-17-24-20-18(21(27)26(17)10-9-12)15(4)19(29-20)25-22(28)23-16-7-6-13(2)14(3)11-16/h6-7,11-12H,5,8-10H2,1-4H3,(H2,23,25,28)/t12-/m1/s1

InChI Key

ORUMUJRIRDKQJY-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD14795808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.048

Distribution Coefficient, logD

5.048

Water Solubility, LogSw

-4.70

Polar Surface Area

57.701

Acid Dissociation Constant (pKa)

10.94

Base Dissociation Constant (pKb)

-0.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

C791-0567 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • Kinases
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C791-0567 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0567?
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What is the minimum amount of C791-0567 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0567
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0567
  • 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 C791-0567 available by request