6177-0426 Screening compound: 10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3,5,7-triene-5-carboxylic acid

6177-0426 Screening compound: 10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3,5,7-triene-5-carboxylic acid
6177-0426 Screening compound: 10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3,5,7-triene-5-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6177-0426
10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3,5,7-triene-5-carboxylic 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

6177-0426

Molecular Formula

C22H20F3NO2 (C22 H20 F3 NO2)

Compound Name

10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.0~2,11~.0~3,8~]pentadeca-3,5,7-triene-5-carboxylic acid

IUPAC name

10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.0^{211}.0^{38}]pentadeca-357-triene-5-carboxylic acid

SMILES

OC(c(cc1)cc(C2C3C4CC2CC4)c1NC3c1cccc(C(F)(F)F)c1)=O

InChI

InChI=1S/C22H20F3NO2/c23-22(24,25)15-3-1-2-13(9-15)20-19-12-5-4-11(8-12)18(19)16-10-14(21(27)28)6-7-17(16)26-20/h1-3,6-7,9-12,18-20,26H,4-5,8H2,(H,27,28)

InChI Key

KWRGCTBNJCAWIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03711865

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.4

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.944

Distribution Coefficient, logD

4.038

Water Solubility, LogSw

-6.10

Polar Surface Area

41.016

Acid Dissociation Constant (pKa)

5.50

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

40.90

6177-0426 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Kinases
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 6177-0426 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6177-0426?
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What is the minimum amount of 6177-0426 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6177-0426
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6177-0426
  • 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 6177-0426 available by request