3064-5085 Screening compound: 3-(4-chlorophenyl)-11-(2-isopropoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3064-5085 Screening compound: 3-(4-chlorophenyl)-11-(2-isopropoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3064-5085 Screening compound: 3-(4-chlorophenyl)-11-(2-isopropoxyphenyl)-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 3064-5085
3-(4-chlorophenyl)-11-(2-isopropoxyphenyl)-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

3064-5085

Molecular Formula

C28H27ClN2O2 (C28 H27 ClN2 O2)

Compound Name

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

IUPAC name

14-(4-chlorophenyl)-10-[2-(propan-2-yloxy)phenyl]-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(C)Oc1c(C2Nc(cccc3)c3NC(CC(C3)c(cc4)ccc4Cl)=C2C3=O)cccc1

InChI

InChI=1S/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3

InChI Key

ORNLUXKJFDLMNT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01873706

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.99

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.668

Distribution Coefficient, logD

6.651

Water Solubility, LogSw

-6.50

Polar Surface Area

43.366

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

1.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

3064-5085 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3064-5085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3064-5085?
Check Price and Availability of 3064-5085, 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 3064-5085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3064-5085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3064-5085
  • 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 3064-5085 available by request