E135-0171 Screening compound: 2-methyl-5-(4-methylphenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

E135-0171 Screening compound: 2-methyl-5-(4-methylphenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione
E135-0171 Screening compound: 2-methyl-5-(4-methylphenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E135-0171
2-methyl-5-(4-methylphenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

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

E135-0171

Molecular Formula

C22H29N3O3S (C22 H29 N3 O3 S)

Compound Name

2-methyl-5-(4-methylphenyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

IUPAC name

2-methyl-5-(4-methylphenyl)-3-{133-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-2H-1lambda626-thiadiazine-11-dione

SMILES

CC(C1)(C2)CC(C)(C)CC1N2C(C(N1C)=CC(c2ccc(C)cc2)=NS1(=O)=O)=O

InChI

InChI=1S/C22H29N3O3S/c1-15-6-8-16(9-7-15)18-10-19(24(5)29(27,28)23-18)20(26)25-14-22(4)12-17(25)11-21(2,3)13-22/h6-10,17H,11-14H2,1-5H3

InChI Key

ODWCFJGZMPUGCD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09783421

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.737

Distribution Coefficient, logD

3.737

Water Solubility, LogSw

-3.94

Polar Surface Area

61.561

Acid Dissociation Constant (pKa)

24.81

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

54.50

E135-0171 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E135-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E135-0171?
Check Price and Availability of E135-0171, 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 E135-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E135-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E135-0171
  • 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 E135-0171 available by request