8013-1072 Screening compound: 1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(8-quinolyloxy)-1-ethanone

8013-1072 Screening compound: 1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(8-quinolyloxy)-1-ethanone
8013-1072 Screening compound: 1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(8-quinolyloxy)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1072
1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(8-quinolyloxy)-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

8013-1072

Molecular Formula

C25H20N2O2 (C25 H20 N2 O2)

Compound Name

1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(8-quinolyloxy)-1-ethanone

IUPAC name

1-{2-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-2-yl}-2-(quinolin-8-yloxy)ethan-1-one

SMILES

O=C(COc1cccc2cccnc12)N(c1c(CC2)cccc1)c1c2cccc1

InChI

InChI=1S/C25H20N2O2/c28-24(17-29-23-13-5-9-20-10-6-16-26-25(20)23)27-21-11-3-1-7-18(21)14-15-19-8-2-4-12-22(19)27/h1-13,16H,14-15,17H2

InChI Key

BJGFWJAVKXCYPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03372688

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.883

Distribution Coefficient, logD

4.883

Water Solubility, LogSw

-5.01

Polar Surface Area

30.792

Acid Dissociation Constant (pKa)

21.34

Base Dissociation Constant (pKb)

3.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

8013-1072 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8013-1072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1072?
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What is the minimum amount of 8013-1072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1072
  • 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 8013-1072 available by request