C336-0112 Screening compound: 3-[5-({2-[(2-CHLOROBENZYL)AMINO]-2-OXOETHYL}SULFANYL)-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL]-N~1~-(4-FLUOROBENZYL)PROPANAMIDE

C336-0112 Screening compound: 3-[5-({2-[(2-CHLOROBENZYL)AMINO]-2-OXOETHYL}SULFANYL)-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL]-N~1~-(4-FLUOROBENZYL)PROPANAMIDE
C336-0112 Screening compound: 3-[5-({2-[(2-CHLOROBENZYL)AMINO]-2-OXOETHYL}SULFANYL)-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL]-N~1~-(4-FLUOROBENZYL)PROPANAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound C336-0112
3-[5-({2-[(2-CHLOROBENZYL)AMINO]-2-OXOETHYL}SULFANYL)-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL]-N~1~-(4-FLUOROBENZYL)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

C336-0112

Molecular Formula

C29H25ClFN5O3S (C29 H25 ClFN5 O3 S)

Compound Name

3-[5-({2-[(2-CHLOROBENZYL)AMINO]-2-OXOETHYL}SULFANYL)-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL]-N~1~-(4-FLUOROBENZYL)PROPANAMIDE

IUPAC name

n/a

SMILES

O=C(CCC1N2C(SCC(NCc(cccc3)c3Cl)=O)=Nc(cccc3)c3C2=NC1=O)NCc(cc1)ccc1F

InChI

InChI=1S/C29H25ClFN5O3S/c30-22-7-3-1-5-19(22)16-33-26(38)17-40-29-34-23-8-4-2-6-21(23)27-35-28(39)24(36(27)29)13-14-25(37)32-15-18-9-11-20(31)12-10-18/h1-12,24H,13-17H2,(H,32,37)(H,33,38)/t24-/m0/s1

InChI Key

HFNHSNUXABTLLS-DEOSSOPVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

578.07

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.561

Distribution Coefficient, logD

3.560

Water Solubility, LogSw

-4.05

Polar Surface Area

84.095

Acid Dissociation Constant (pKa)

10.29

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.70

C336-0112 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C336-0112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C336-0112?
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What is the minimum amount of C336-0112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C336-0112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C336-0112
  • 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 C336-0112 available by request