C791-0534 Screening compound: N-(3,4-dimethoxyphenyl)-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

C791-0534 Screening compound: N-(3,4-dimethoxyphenyl)-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
C791-0534 Screening compound: N-(3,4-dimethoxyphenyl)-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 C791-0534
N-(3,4-dimethoxyphenyl)-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

C791-0534

Molecular Formula

C22H26N4O4S (C22 H26 N4 O4 S)

Compound Name

N-(3,4-dimethoxyphenyl)-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-(34-dimethoxyphenyl)-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)cc(OC)c4OC)=O)s2)CCN1C3=O

InChI

InChI=1S/C22H26N4O4S/c1-12-5-8-17-24-20-18(21(27)26(17)10-9-12)13(2)19(31-20)25-22(28)23-14-6-7-15(29-3)16(11-14)30-4/h6-7,11-12H,5,8-10H2,1-4H3,(H2,23,25,28)/t12-/m1/s1

InChI Key

KFSQKUSQSCIRGB-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD14795790

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.595

Distribution Coefficient, logD

3.595

Water Solubility, LogSw

-4.03

Polar Surface Area

72.962

Acid Dissociation Constant (pKa)

10.52

Base Dissociation Constant (pKb)

-0.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

C791-0534 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C791-0534 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0534?
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What is the minimum amount of C791-0534 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0534
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0534
  • 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 C791-0534 available by request