A0061945 Screening compound: 3-[(3-bromophenyl)methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

A0061945 Screening compound: 3-[(3-bromophenyl)methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
A0061945 Screening compound: 3-[(3-bromophenyl)methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061945
3-[(3-bromophenyl)methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

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

A0061945

Molecular Formula

C23H14BrClF3N3O2S (C23 H14 BrClF3 N3 O2 S)

Compound Name

3-[(3-bromophenyl)methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

3-[(3-bromophenyl)methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxamide

SMILES

O=C(c(cc1)cc(NC(N2Cc3cccc(Br)c3)=S)c1C2=O)Nc(cc1)cc(C(F)(F)F)c1Cl

InChI

InChI=1S/C23H14BrClF3N3O2S/c24-14-3-1-2-12(8-14)11-31-21(33)16-6-4-13(9-19(16)30-22(31)34)20(32)29-15-5-7-18(25)17(10-15)23(26,27)28/h1-10H,11H2,(H,29,32)(H,30,34)

InChI Key

LJLVILRHHMVLIE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649703

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

568.8

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.728

Distribution Coefficient, logD

6.052

Water Solubility, LogSw

-6.59

Polar Surface Area

50.409

Acid Dissociation Constant (pKa)

6.83

Base Dissociation Constant (pKb)

-3.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

A0061945 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with A0061945 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061945?
Check Price and Availability of A0061945, 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 A0061945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061945
  • 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 A0061945 available by request