8013-0861 Screening compound: 10-acetyl-3-(4-fluorophenyl)-11-(3-pyridyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8013-0861 Screening compound: 10-acetyl-3-(4-fluorophenyl)-11-(3-pyridyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8013-0861 Screening compound: 10-acetyl-3-(4-fluorophenyl)-11-(3-pyridyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0861
10-acetyl-3-(4-fluorophenyl)-11-(3-pyridyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

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

8013-0861

Molecular Formula

C26H22FN3O2 (C26 H22 FN3 O2)

Compound Name

10-acetyl-3-(4-fluorophenyl)-11-(3-pyridyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

9-acetyl-14-(4-fluorophenyl)-10-(pyridin-3-yl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(N(C1c2cnccc2)c(cccc2)c2NC(CC(C2)c(cc3)ccc3F)=C1C2=O)=O

InChI

InChI=1S/C26H22FN3O2/c1-16(31)30-23-7-3-2-6-21(23)29-22-13-19(17-8-10-20(27)11-9-17)14-24(32)25(22)26(30)18-5-4-12-28-15-18/h2-12,15,19,26,29H,13-14H2,1H3

InChI Key

NSTOXWAGNZTKNY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408838

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.082

Distribution Coefficient, logD

3.820

Water Solubility, LogSw

-3.96

Polar Surface Area

49.150

Acid Dissociation Constant (pKa)

7.48

Base Dissociation Constant (pKb)

4.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

8013-0861 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8013-0861 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0861?
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What is the minimum amount of 8013-0861 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0861
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0861
  • 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 8013-0861 available by request