C336-0102 Screening compound: N~1~-BENZYL-3-(5-{[(6-FLUORO-4H-1,3-BENZODIOXIN-8-YL)METHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)PROPANAMIDE

C336-0102 Screening compound: N~1~-BENZYL-3-(5-{[(6-FLUORO-4H-1,3-BENZODIOXIN-8-YL)METHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)PROPANAMIDE
C336-0102 Screening compound: N~1~-BENZYL-3-(5-{[(6-FLUORO-4H-1,3-BENZODIOXIN-8-YL)METHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)PROPANAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound C336-0102
N~1~-BENZYL-3-(5-{[(6-FLUORO-4H-1,3-BENZODIOXIN-8-YL)METHYL]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

C336-0102

Molecular Formula

C29H25FN4O4S (C29 H25 FN4 O4 S)

Compound Name

N~1~-BENZYL-3-(5-{[(6-FLUORO-4H-1,3-BENZODIOXIN-8-YL)METHYL]SULFANYL}-2-OXO-2,3-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-3-YL)PROPANAMIDE

IUPAC name

n/a

SMILES

O=C(CCC1N2C(SCc3c4OCOCc4cc(F)c3)=Nc(cccc3)c3C2=NC1=O)NCc1ccccc1

InChI

InChI=1S/C29H25FN4O4S/c30-21-12-19-15-37-17-38-26(19)20(13-21)16-39-29-32-23-9-5-4-8-22(23)27-33-28(36)24(34(27)29)10-11-25(35)31-14-18-6-2-1-3-7-18/h1-9,12-13,24H,10-11,14-17H2,(H,31,35)/t24-/m0/s1

InChI Key

GEOHYAKVPIHBGI-DEOSSOPVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.865

Distribution Coefficient, logD

3.864

Water Solubility, LogSw

-4.16

Polar Surface Area

76.512

Acid Dissociation Constant (pKa)

10.29

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.10

C336-0102 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with C336-0102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C336-0102?
Check Price and Availability of C336-0102, 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 C336-0102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C336-0102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C336-0102
  • 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 C336-0102 available by request