3490-5555 Screening compound: 11-(2-chloro-6-fluorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3490-5555 Screening compound: 11-(2-chloro-6-fluorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3490-5555 Screening compound: 11-(2-chloro-6-fluorophenyl)-3-phenyl-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 3490-5555
11-(2-chloro-6-fluorophenyl)-3-phenyl-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

3490-5555

Molecular Formula

C25H20ClFN2O (C25 H20 ClFN2 O)

Compound Name

11-(2-chloro-6-fluorophenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(2-chloro-6-fluorophenyl)-14-phenyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

O=C(CC(C1)c2ccccc2)C2=C1Nc(cccc1)c1NC2c(c(F)ccc1)c1Cl

InChI

InChI=1S/C25H20ClFN2O/c26-17-9-6-10-18(27)23(17)25-24-21(28-19-11-4-5-12-20(19)29-25)13-16(14-22(24)30)15-7-2-1-3-8-15/h1-12,16,25,28-29H,13-14H2

InChI Key

IEWGCQUNBPRDOH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02104317

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.9

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.757

Distribution Coefficient, logD

5.750

Water Solubility, LogSw

-6.11

Polar Surface Area

36.477

Acid Dissociation Constant (pKa)

9.14

Base Dissociation Constant (pKb)

0.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.00

3490-5555 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3490-5555 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5555?
Check Price and Availability of 3490-5555, 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 3490-5555 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5555
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5555
  • 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 3490-5555 available by request