8014-6852 Screening compound: methyl 11-(4-chloro-3-fluorophenyl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate

8014-6852 Screening compound: methyl 11-(4-chloro-3-fluorophenyl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate
8014-6852 Screening compound: methyl 11-(4-chloro-3-fluorophenyl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-6852
methyl 11-(4-chloro-3-fluorophenyl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate

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

8014-6852

Molecular Formula

C22H20ClFN2O3 (C22 H20 ClFN2 O3)

Compound Name

methyl 11-(4-chloro-3-fluorophenyl)-3-methyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-2-carboxylate

IUPAC name

methyl 10-(4-chloro-3-fluorophenyl)-14-methyl-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraene-13-carboxylate

SMILES

CC(CC1=C2C(c(cc3)cc(F)c3Cl)Nc(cccc3)c3N1)C(C(OC)=O)C2=O

InChI

InChI=1S/C22H20ClFN2O3/c1-11-9-17-19(21(27)18(11)22(28)29-2)20(12-7-8-13(23)14(24)10-12)26-16-6-4-3-5-15(16)25-17/h3-8,10-11,18,20,25-26H,9H2,1-2H3

InChI Key

YGAOMEQHQZNRFF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03632460

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.86

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.475

Distribution Coefficient, logD

4.472

Water Solubility, LogSw

-4.58

Polar Surface Area

57.821

Acid Dissociation Constant (pKa)

9.46

Base Dissociation Constant (pKb)

7.34

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

27.30

8014-6852 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 8014-6852 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-6852?
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What is the minimum amount of 8014-6852 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-6852
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-6852
  • 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 8014-6852 available by request