2001-0068 Screening compound: 1-{2-[4-methyl-2-(propan-2-yl)phenoxy]ethyl}-1H-1,3-benzodiazole-2-thiol

2001-0068 Screening compound: 1-{2-[4-methyl-2-(propan-2-yl)phenoxy]ethyl}-1H-1,3-benzodiazole-2-thiol
2001-0068 Screening compound: 1-{2-[4-methyl-2-(propan-2-yl)phenoxy]ethyl}-1H-1,3-benzodiazole-2-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 2001-0068
1-{2-[4-methyl-2-(propan-2-yl)phenoxy]ethyl}-1H-1,3-benzodiazole-2-thiol

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

2001-0068

Molecular Formula

C19H22N2OS (C19 H22 N2 OS)

Compound Name

1-{2-[4-methyl-2-(propan-2-yl)phenoxy]ethyl}-1H-1,3-benzodiazole-2-thiol

IUPAC name

1-{2-[4-methyl-2-(propan-2-yl)phenoxy]ethyl}-1H-13-benzodiazole-2-thiol

SMILES

CC(C)c(cc(C)cc1)c1OCCn1c(S)nc2c1cccc2

InChI

InChI=1S/C19H22N2OS/c1-13(2)15-12-14(3)8-9-18(15)22-11-10-21-17-7-5-4-6-16(17)20-19(21)23/h4-9,12-13H,10-11H2,1-3H3,(H,20,23)

InChI Key

ZDYAAMWLXNIXQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01128213

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.46

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.558

Distribution Coefficient, logD

5.558

Water Solubility, LogSw

-5.51

Polar Surface Area

16.705

Acid Dissociation Constant (pKa)

12.15

Base Dissociation Constant (pKb)

4.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

2001-0068 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 2001-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2001-0068?
Check Price and Availability of 2001-0068, 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 2001-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2001-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2001-0068
  • 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 2001-0068 available by request