3045-0302 Screening compound: 7-benzoyl-11-(2-chlorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3045-0302 Screening compound: 7-benzoyl-11-(2-chlorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3045-0302 Screening compound: 7-benzoyl-11-(2-chlorophenyl)-3,3-dimethyl-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 3045-0302
7-benzoyl-11-(2-chlorophenyl)-3,3-dimethyl-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

3045-0302

Molecular Formula

C28H25ClN2O2 (C28 H25 ClN2 O2)

Compound Name

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

IUPAC name

5-benzoyl-10-(2-chlorophenyl)-1414-dimethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cc(cc2)C(c3ccccc3)=O)c2NC2c(cccc3)c3Cl)=C2C1=O

InChI

InChI=1S/C28H25ClN2O2/c1-28(2)15-23-25(24(32)16-28)26(19-10-6-7-11-20(19)29)31-21-13-12-18(14-22(21)30-23)27(33)17-8-4-3-5-9-17/h3-14,26,30-31H,15-16H2,1-2H3/t26-/m0/s1

InChI Key

CEHSGJQFCXVFFM-SANMLTNESA-N

MDL Number (MFCD)

MFCD01811108

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.97

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.311

Distribution Coefficient, logD

6.277

Water Solubility, LogSw

-6.13

Polar Surface Area

50.215

Acid Dissociation Constant (pKa)

8.49

Base Dissociation Constant (pKb)

-1.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

3045-0302 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 3045-0302 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3045-0302?
Check Price and Availability of 3045-0302, 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 3045-0302 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3045-0302
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3045-0302
  • 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 3045-0302 available by request