A0016298 Screening compound: 2-{[(3-nitrophenyl)methyl]sulfanyl}-3-pentyl-7-(pyrrolidine-1-carbonyl)-3,4-dihydroquinazolin-4-one

A0016298 Screening compound: 2-{[(3-nitrophenyl)methyl]sulfanyl}-3-pentyl-7-(pyrrolidine-1-carbonyl)-3,4-dihydroquinazolin-4-one
A0016298 Screening compound: 2-{[(3-nitrophenyl)methyl]sulfanyl}-3-pentyl-7-(pyrrolidine-1-carbonyl)-3,4-dihydroquinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound A0016298
2-{[(3-nitrophenyl)methyl]sulfanyl}-3-pentyl-7-(pyrrolidine-1-carbonyl)-3,4-dihydroquinazolin-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

A0016298

Molecular Formula

C25H28N4O4S (C25 H28 N4 O4 S)

Compound Name

2-{[(3-nitrophenyl)methyl]sulfanyl}-3-pentyl-7-(pyrrolidine-1-carbonyl)-3,4-dihydroquinazolin-4-one

IUPAC name

2-{[(3-nitrophenyl)methyl]sulfanyl}-3-pentyl-7-(pyrrolidine-1-carbonyl)-34-dihydroquinazolin-4-one

SMILES

CCCCCN1C(SCc2cc([N+]([O-])=O)ccc2)=Nc(cc(cc2)C(N3CCCC3)=O)c2C1=O

InChI

InChI=1S/C25H28N4O4S/c1-2-3-4-14-28-24(31)21-11-10-19(23(30)27-12-5-6-13-27)16-22(21)26-25(28)34-17-18-8-7-9-20(15-18)29(32)33/h7-11,15-16H,2-6,12-14,17H2,1H3

InChI Key

YKLGNUABABFUPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111288

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.59

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.800

Distribution Coefficient, logD

4.800

Water Solubility, LogSw

-4.58

Polar Surface Area

76.417

Acid Dissociation Constant (pKa)

27.66

Base Dissociation Constant (pKb)

1.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

A0016298 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 A0016298 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0016298?
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What is the minimum amount of A0016298 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0016298
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0016298
  • 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 A0016298 available by request