4802-0137 Screening compound: 1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-hydroxy-6-phenyl-2-pyrimidinyl)sulfanyl]-1-ethanone

4802-0137 Screening compound: 1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-hydroxy-6-phenyl-2-pyrimidinyl)sulfanyl]-1-ethanone
4802-0137 Screening compound: 1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-hydroxy-6-phenyl-2-pyrimidinyl)sulfanyl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4802-0137
1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-hydroxy-6-phenyl-2-pyrimidinyl)sulfanyl]-1-ethanone

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

4802-0137

Molecular Formula

C26H21N3O2S (C26 H21 N3 O2 S)

Compound Name

1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-hydroxy-6-phenyl-2-pyrimidinyl)sulfanyl]-1-ethanone

IUPAC name

1-{2-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-2-yl}-2-[(4-hydroxy-6-phenylpyrimidin-2-yl)sulfanyl]ethan-1-one

SMILES

Oc1cc(-c2ccccc2)nc(SCC(N(c2c(CC3)cccc2)c2c3cccc2)=O)n1

InChI

InChI=1S/C26H21N3O2S/c30-24-16-21(18-8-2-1-3-9-18)27-26(28-24)32-17-25(31)29-22-12-6-4-10-19(22)14-15-20-11-5-7-13-23(20)29/h1-13,16H,14-15,17H2,(H,27,28,30)

InChI Key

LJAWYAFGKHANCU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03146163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.982

Distribution Coefficient, logD

5.745

Water Solubility, LogSw

-5.72

Polar Surface Area

47.954

Acid Dissociation Constant (pKa)

7.54

Base Dissociation Constant (pKb)

-3.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.50

4802-0137 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

DGK Inhibitors Library (10558 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with 4802-0137 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4802-0137?
Check Price and Availability of 4802-0137, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4802-0137 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4802-0137
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4802-0137
  • 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 4802-0137 available by request