A0061653 Screening compound: 3-(3-chloro-4-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

A0061653 Screening compound: 3-(3-chloro-4-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
A0061653 Screening compound: 3-(3-chloro-4-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061653
3-(3-chloro-4-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-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

A0061653

Molecular Formula

C21H17ClFN5O2S (C21 H17 ClFN5 O2 S)

Compound Name

3-(3-chloro-4-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

3-(3-chloro-4-fluorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-4-oxo-2-sulfanylidene-1234-tetrahydroquinazoline-7-carboxamide

SMILES

O=C(c(cc1)cc(NC(N2c(cc3)cc(Cl)c3F)=S)c1C2=O)NCCCn1cncc1

InChI

InChI=1S/C21H17ClFN5O2S/c22-16-11-14(3-5-17(16)23)28-20(30)15-4-2-13(10-18(15)26-21(28)31)19(29)25-6-1-8-27-9-7-24-12-27/h2-5,7,9-12H,1,6,8H2,(H,25,29)(H,26,31)

InChI Key

CXFRASUAYVFUBR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649558

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.92

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.327

Distribution Coefficient, logD

1.979

Water Solubility, LogSw

-3.60

Polar Surface Area

63.762

Acid Dissociation Constant (pKa)

7.96

Base Dissociation Constant (pKb)

7.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

A0061653 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with A0061653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061653?
Check Price and Availability of A0061653, 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 A0061653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061653
  • 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 A0061653 available by request