8013-4068 Screening compound: 4-(1-benzyl-1H-indol-3-yl)-N~1~-{2-[2-methyl-7-(trifluoromethyl)-1H-indol-3-yl]ethyl}butanamide

8013-4068 Screening compound: 4-(1-benzyl-1H-indol-3-yl)-N~1~-{2-[2-methyl-7-(trifluoromethyl)-1H-indol-3-yl]ethyl}butanamide
8013-4068 Screening compound: 4-(1-benzyl-1H-indol-3-yl)-N~1~-{2-[2-methyl-7-(trifluoromethyl)-1H-indol-3-yl]ethyl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4068
4-(1-benzyl-1H-indol-3-yl)-N~1~-{2-[2-methyl-7-(trifluoromethyl)-1H-indol-3-yl]ethyl}butanamide

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

8013-4068

Molecular Formula

C31H30F3N3O (C31 H30 F3 N3 O)

Compound Name

4-(1-benzyl-1H-indol-3-yl)-N~1~-{2-[2-methyl-7-(trifluoromethyl)-1H-indol-3-yl]ethyl}butanamide

IUPAC name

4-(1-benzyl-1H-indol-3-yl)-N-{2-[2-methyl-7-(trifluoromethyl)-1H-indol-3-yl]ethyl}butanamide

SMILES

Cc1c(CCNC(CCCc2cn(Cc3ccccc3)c3c2cccc3)=O)c2cccc(C(F)(F)F)c2[nH]1

InChI

InChI=1S/C31H30F3N3O/c1-21-24(26-13-8-14-27(30(26)36-21)31(32,33)34)17-18-35-29(38)16-7-11-23-20-37(19-22-9-3-2-4-10-22)28-15-6-5-12-25(23)28/h2-6,8-10,12-15,20,36H,7,11,16-19H2,1H3,(H,35,38)

InChI Key

REQRUONHTDYLHO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766517

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.59

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.132

Distribution Coefficient, logD

6.132

Water Solubility, LogSw

-5.56

Polar Surface Area

36.708

Acid Dissociation Constant (pKa)

13.37

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.81

8013-4068 in Drug Discovery

Included in Screening Libraries

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

Therapeutical areas:
  • 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 8013-4068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4068?
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What is the minimum amount of 8013-4068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4068
  • 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 8013-4068 available by request