C791-0684 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'-(1,2,3,4-tetrahydro-1-naphthalenyl)urea

C791-0684 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'-(1,2,3,4-tetrahydro-1-naphthalenyl)urea
C791-0684 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'-(1,2,3,4-tetrahydro-1-naphthalenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0684
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'-(1,2,3,4-tetrahydro-1-naphthalenyl)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

C791-0684

Molecular Formula

C24H28N4O2S (C24 H28 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'-(1,2,3,4-tetrahydro-1-naphthalenyl)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-(1234-tetrahydronaphthalen-1-yl)urea

SMILES

CC(CCC1=Nc2c3c(C)c(NC(NC(CCC4)c5c4cccc5)=O)s2)CCN1C3=O

InChI

InChI=1S/C24H28N4O2S/c1-14-10-11-19-26-22-20(23(29)28(19)13-12-14)15(2)21(31-22)27-24(30)25-18-9-5-7-16-6-3-4-8-17(16)18/h3-4,6,8,14,18H,5,7,9-13H2,1-2H3,(H2,25,27,30)

InChI Key

JDEHKERKCMBAEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14795842

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.58

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

4.216

Distribution Coefficient, logD

4.216

Water Solubility, LogSw

-4.27

Polar Surface Area

58.867

Acid Dissociation Constant (pKa)

11.09

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.80

C791-0684 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C791-0684 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0684?
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What is the minimum amount of C791-0684 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0684
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0684
  • 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 C791-0684 available by request