C336-0111 Screening compound: N~1~-BENZYL-3-(5-{[2-(2-FLUOROANILINO)-2-OXOETHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)PROPANAMIDE

C336-0111 Screening compound: N~1~-BENZYL-3-(5-{[2-(2-FLUOROANILINO)-2-OXOETHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)PROPANAMIDE
C336-0111 Screening compound: N~1~-BENZYL-3-(5-{[2-(2-FLUOROANILINO)-2-OXOETHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)PROPANAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound C336-0111
N~1~-BENZYL-3-(5-{[2-(2-FLUOROANILINO)-2-OXOETHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)PROPANAMIDE

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

C336-0111

Molecular Formula

C28H24FN5O3S (C28 H24 FN5 O3 S)

Compound Name

N~1~-BENZYL-3-(5-{[2-(2-FLUOROANILINO)-2-OXOETHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)PROPANAMIDE

IUPAC name

n/a

SMILES

O=C(CCC1N2C(SCC(Nc(cccc3)c3F)=O)=Nc(cccc3)c3C2=NC1=O)NCc1ccccc1

InChI

InChI=1S/C28H24FN5O3S/c29-20-11-5-7-13-22(20)31-25(36)17-38-28-32-21-12-6-4-10-19(21)26-33-27(37)23(34(26)28)14-15-24(35)30-16-18-8-2-1-3-9-18/h1-13,23H,14-17H2,(H,30,35)(H,31,36)/t23-/m0/s1

InChI Key

QXNMNSDIMVBAPJ-QHCPKHFHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.848

Distribution Coefficient, logD

2.848

Water Solubility, LogSw

-3.71

Polar Surface Area

82.075

Acid Dissociation Constant (pKa)

10.29

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.90

C336-0111 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C336-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C336-0111?
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What is the minimum amount of C336-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C336-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C336-0111
  • 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 C336-0111 available by request