E002-0531 Screening compound: 3-{5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl}-1-(2,3-dimethylphenyl)urea

E002-0531 Screening compound: 3-{5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl}-1-(2,3-dimethylphenyl)urea
E002-0531 Screening compound: 3-{5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl}-1-(2,3-dimethylphenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound E002-0531
3-{5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl}-1-(2,3-dimethylphenyl)urea

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

E002-0531

Molecular Formula

C18H25N5OS (C18 H25 N5 OS)

Compound Name

3-{5-[cyclohexyl(methyl)amino]-1,3,4-thiadiazol-2-yl}-1-(2,3-dimethylphenyl)urea

IUPAC name

3-{5-[cyclohexyl(methyl)amino]-134-thiadiazol-2-yl}-1-(23-dimethylphenyl)urea

SMILES

Cc1cccc(NC(Nc2nnc(N(C)C3CCCCC3)s2)=O)c1C

InChI

InChI=1S/C18H25N5OS/c1-12-8-7-11-15(13(12)2)19-16(24)20-17-21-22-18(25-17)23(3)14-9-5-4-6-10-14/h7-8,11,14H,4-6,9-10H2,1-3H3,(H2,19,20,21,24)

InChI Key

VKNKQMAOHDFRPJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14834639

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.081

Distribution Coefficient, logD

5.081

Water Solubility, LogSw

-4.68

Polar Surface Area

57.210

Acid Dissociation Constant (pKa)

11.64

Base Dissociation Constant (pKb)

8.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

E002-0531 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with E002-0531 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E002-0531?
Check Price and Availability of E002-0531, 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 E002-0531 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E002-0531
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E002-0531
  • 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 E002-0531 available by request