A0061007 Screening compound: 3-(3-chloro-4-fluorophenyl)-7-(piperidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

A0061007 Screening compound: 3-(3-chloro-4-fluorophenyl)-7-(piperidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
A0061007 Screening compound: 3-(3-chloro-4-fluorophenyl)-7-(piperidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound A0061007
3-(3-chloro-4-fluorophenyl)-7-(piperidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

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

A0061007

Molecular Formula

C20H17ClFN3O2S (C20 H17 ClFN3 O2 S)

Compound Name

3-(3-chloro-4-fluorophenyl)-7-(piperidine-1-carbonyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

IUPAC name

3-(3-chloro-4-fluorophenyl)-7-(piperidine-1-carbonyl)-2-sulfanylidene-1234-tetrahydroquinazolin-4-one

SMILES

O=C(c(cc1)cc(NC(N2c(cc3)cc(Cl)c3F)=S)c1C2=O)N1CCCCC1

InChI

InChI=1S/C20H17ClFN3O2S/c21-15-11-13(5-7-16(15)22)25-19(27)14-6-4-12(10-17(14)23-20(25)28)18(26)24-8-2-1-3-9-24/h4-7,10-11H,1-3,8-9H2,(H,23,28)

InChI Key

PDQQVAOTMVFZJZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02649220

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.89

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.411

Distribution Coefficient, logD

3.388

Water Solubility, LogSw

-4.06

Polar Surface Area

43.355

Acid Dissociation Constant (pKa)

8.68

Base Dissociation Constant (pKb)

-2.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

A0061007 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0061007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0061007?
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What is the minimum amount of A0061007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0061007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0061007
  • 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 A0061007 available by request