5236-0268 Screening compound: 4-[3-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

5236-0268 Screening compound: 4-[3-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid
5236-0268 Screening compound: 4-[3-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5236-0268
4-[3-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

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

5236-0268

Molecular Formula

C31H29FN2O6 (C31 H29 FN2 O6)

Compound Name

4-[3-(3,4-dimethoxyphenyl)-11-(4-fluorophenyl)-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepin-10-yl]-4-oxobutanoic acid

IUPAC name

4-[14-(34-dimethoxyphenyl)-10-(4-fluorophenyl)-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-9-yl]-4-oxobutanoic acid

SMILES

COc(ccc(C(C1)CC(Nc(cccc2)c2N(C2c(cc3)ccc3F)C(CCC(O)=O)=O)=C2C1=O)c1)c1OC

InChI

InChI=1S/C31H29FN2O6/c1-39-26-12-9-19(17-27(26)40-2)20-15-23-30(25(35)16-20)31(18-7-10-21(32)11-8-18)34(28(36)13-14-29(37)38)24-6-4-3-5-22(24)33-23/h3-12,17,20,31,33H,13-16H2,1-2H3,(H,37,38)

InChI Key

GFXKHJZEWASCCL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488714

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.58

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.172

Distribution Coefficient, logD

1.223

Water Solubility, LogSw

-4.23

Polar Surface Area

82.282

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.80

5236-0268 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 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
  • Pool

References: we are preparing a list of scientific research reports with 5236-0268 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5236-0268?
Check Price and Availability of 5236-0268, 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 5236-0268 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5236-0268
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5236-0268
  • 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 5236-0268 available by request