5236-0133 Screening compound: 2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-N-(4-butylphenyl)-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbothioamide

5236-0133 Screening compound: 2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-N-(4-butylphenyl)-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbothioamide
5236-0133 Screening compound: 2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-N-(4-butylphenyl)-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5236-0133
2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-N-(4-butylphenyl)-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbothioamide

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

5236-0133

Molecular Formula

C27H32N2O3S (C27 H32 N2 O3 S)

Compound Name

2-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-N-(4-butylphenyl)-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbothioamide

IUPAC name

2-{[(2H-13-benzodioxol-5-yl)methyl]amino}-N-(4-butylphenyl)-44-dimethyl-6-oxocyclohex-1-ene-1-carbothioamide

SMILES

CCCCc(cc1)ccc1NC(C(C(CC(C)(C)C1)=O)=C1NCc(cc1)cc2c1OCO2)=S

InChI

InChI=1S/C27H32N2O3S/c1-4-5-6-18-7-10-20(11-8-18)29-26(33)25-21(14-27(2,3)15-22(25)30)28-16-19-9-12-23-24(13-19)32-17-31-23/h7-13,28H,4-6,14-17H2,1-3H3,(H,29,33)

InChI Key

GUYLWIUCGHLFBY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03194621

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.366

Distribution Coefficient, logD

6.349

Water Solubility, LogSw

-5.45

Polar Surface Area

50.319

Acid Dissociation Constant (pKa)

8.80

Base Dissociation Constant (pKb)

3.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.70

5236-0133 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 5236-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5236-0133?
Check Price and Availability of 5236-0133, 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 5236-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5236-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5236-0133
  • 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 5236-0133 available by request