3176-5157 Screening compound: 3-(4-chlorophenyl)-11-[2-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

3176-5157 Screening compound: 3-(4-chlorophenyl)-11-[2-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
3176-5157 Screening compound: 3-(4-chlorophenyl)-11-[2-(trifluoromethyl)phenyl]-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 3176-5157
3-(4-chlorophenyl)-11-[2-(trifluoromethyl)phenyl]-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

3176-5157

Molecular Formula

C26H20ClF3N2O (C26 H20 ClF3 N2 O)

Compound Name

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

IUPAC name

14-(4-chlorophenyl)-10-[2-(trifluoromethyl)phenyl]-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

O=C(CC(C1)c(cc2)ccc2Cl)C2=C1Nc(cccc1)c1NC2c1c(C(F)(F)F)cccc1

InChI

InChI=1S/C26H20ClF3N2O/c27-17-11-9-15(10-12-17)16-13-22-24(23(33)14-16)25(32-21-8-4-3-7-20(21)31-22)18-5-1-2-6-19(18)26(28,29)30/h1-12,16,25,31-32H,13-14H2

InChI Key

ZJXKQRGEILBXMA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01874262

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.91

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.824

Distribution Coefficient, logD

6.808

Water Solubility, LogSw

-6.61

Polar Surface Area

36.477

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

0.29

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.20

3176-5157 in Drug Discovery

Included in Screening Libraries

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 3176-5157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3176-5157?
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What is the minimum amount of 3176-5157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3176-5157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3176-5157
  • 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 3176-5157 available by request