V031-0868 Screening compound: 1-[(4-tert-butylphenyl)methyl]-5-(3-fluorobenzamido)-1H-indole-2-carboxamide

V031-0868 Screening compound: 1-[(4-tert-butylphenyl)methyl]-5-(3-fluorobenzamido)-1H-indole-2-carboxamide
V031-0868 Screening compound: 1-[(4-tert-butylphenyl)methyl]-5-(3-fluorobenzamido)-1H-indole-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V031-0868
1-[(4-tert-butylphenyl)methyl]-5-(3-fluorobenzamido)-1H-indole-2-carboxamide

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

V031-0868

Molecular Formula

C27H26FN3O2 (C27 H26 FN3 O2)

Compound Name

1-[(4-tert-butylphenyl)methyl]-5-(3-fluorobenzamido)-1H-indole-2-carboxamide

IUPAC name

1-[(4-tert-butylphenyl)methyl]-5-(3-fluorobenzamido)-1H-indole-2-carboxamide

SMILES

CC(C)(C)c1ccc(Cn(c(C(N)=O)c2)c(cc3)c2cc3NC(c2cccc(F)c2)=O)cc1

InChI

InChI=1S/C27H26FN3O2/c1-27(2,3)20-9-7-17(8-10-20)16-31-23-12-11-22(14-19(23)15-24(31)25(29)32)30-26(33)18-5-4-6-21(28)13-18/h4-15H,16H2,1-3H3,(H2,29,32)(H,30,33)

InChI Key

UMTJWEWCOJMVRL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19780350

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

443.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.005

Distribution Coefficient, logD

6.005

Water Solubility, LogSw

-5.79

Polar Surface Area

57.843

Acid Dissociation Constant (pKa)

10.92

Base Dissociation Constant (pKb)

-0.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

V031-0868 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Indole Derivatives (10091 compounds)

Lipid Metabolism Library (9174 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with V031-0868 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V031-0868?
Check Price and Availability of V031-0868, 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 V031-0868 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V031-0868
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V031-0868
  • 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 V031-0868 available by request