8016-5960 Screening compound: 11-{4-[(2-fluorobenzyl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

8016-5960 Screening compound: 11-{4-[(2-fluorobenzyl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
8016-5960 Screening compound: 11-{4-[(2-fluorobenzyl)oxy]phenyl}-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 8016-5960
11-{4-[(2-fluorobenzyl)oxy]phenyl}-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

8016-5960

Molecular Formula

C28H27FN2O2 (C28 H27 FN2 O2)

Compound Name

11-{4-[(2-fluorobenzyl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-{4-[(2-fluorophenyl)methoxy]phenyl}-1414-dimethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2NC2c(cc3)ccc3OCc(cccc3)c3F)=C2C1=O

InChI

InChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-10-6-5-9-22(23)30-24)18-11-13-20(14-12-18)33-17-19-7-3-4-8-21(19)29/h3-14,27,30-31H,15-17H2,1-2H3/t27-/m0/s1

InChI Key

AZXBZCYPCIUTBU-MHZLTWQESA-N

MDL Number (MFCD)

MFCD05857645

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.53

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

5.570

Distribution Coefficient, logD

5.559

Water Solubility, LogSw

-5.53

Polar Surface Area

43.976

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

0.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

8016-5960 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-infective Library (19449 compounds)

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8016-5960 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5960?
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What is the minimum amount of 8016-5960 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5960
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5960
  • 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 8016-5960 available by request