C431-0055 Screening compound: 4-[(3-CHLOROBENZYL)AMINO]-6,7-DIMETHOXY-2(1H)-QUINAZOLINETHIONE

C431-0055 Screening compound: 4-[(3-CHLOROBENZYL)AMINO]-6,7-DIMETHOXY-2(1H)-QUINAZOLINETHIONE
C431-0055 Screening compound: 4-[(3-CHLOROBENZYL)AMINO]-6,7-DIMETHOXY-2(1H)-QUINAZOLINETHIONE alternative view

Chemical Structure Depiction of ChemDiv screening compound C431-0055
4-[(3-CHLOROBENZYL)AMINO]-6,7-DIMETHOXY-2(1H)-QUINAZOLINETHIONE

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

C431-0055

Molecular Formula

C17H16ClN3O2S (C17 H16 ClN3 O2 S)

Compound Name

4-[(3-CHLOROBENZYL)AMINO]-6,7-DIMETHOXY-2(1H)-QUINAZOLINETHIONE

IUPAC name

n/a

SMILES

COc(c(OC)c1)cc(C(NCc2cccc(Cl)c2)=N2)c1NC2=S

InChI

InChI=1S/C17H16ClN3O2S/c1-22-14-7-12-13(8-15(14)23-2)20-17(24)21-16(12)19-9-10-4-3-5-11(18)6-10/h3-8H,9H2,1-2H3,(H2,19,20,21,24)

InChI Key

KCJQIWYNDIMDEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757116

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.85

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.160

Distribution Coefficient, logD

0.850

Water Solubility, LogSw

-3.68

Polar Surface Area

46.323

Acid Dissociation Constant (pKa)

12.53

Base Dissociation Constant (pKb)

7.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.65

C431-0055 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

Dark Chemical Matter Library (18430 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C431-0055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C431-0055?
Check Price and Availability of C431-0055, 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 C431-0055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C431-0055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C431-0055
  • 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 C431-0055 available by request