3045-0014 Screening compound: 11-(1,3-benzodioxol-5-yl)-10-benzoyl-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3045-0014 Screening compound: 11-(1,3-benzodioxol-5-yl)-10-benzoyl-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3045-0014 Screening compound: 11-(1,3-benzodioxol-5-yl)-10-benzoyl-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 3045-0014
11-(1,3-benzodioxol-5-yl)-10-benzoyl-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

3045-0014

Molecular Formula

C29H26N2O4 (C29 H26 N2 O4)

Compound Name

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

IUPAC name

9-benzoyl-10-(2H-13-benzodioxol-5-yl)-1414-dimethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2N(C2c(cc3)cc4c3OCO4)C(c3ccccc3)=O)=C2C1=O

InChI

InChI=1S/C29H26N2O4/c1-29(2)15-21-26(23(32)16-29)27(19-12-13-24-25(14-19)35-17-34-24)31(22-11-7-6-10-20(22)30-21)28(33)18-8-4-3-5-9-18/h3-14,27,30H,15-17H2,1-2H3/t27-/m0/s1

InChI Key

CKWZSLLEWVTVIS-MHZLTWQESA-N

MDL Number (MFCD)

MFCD01210520

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.331

Distribution Coefficient, logD

5.304

Water Solubility, LogSw

-5.45

Polar Surface Area

56.280

Acid Dissociation Constant (pKa)

8.59

Base Dissociation Constant (pKb)

-2.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.10

3045-0014 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 3045-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3045-0014?
Check Price and Availability of 3045-0014, 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 3045-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3045-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3045-0014
  • 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 3045-0014 available by request