C462-0067 Screening compound: 3-{8,9-dimethoxy-3-oxo-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-2-yl}-N-[(4-fluorophenyl)methyl]propanamide

C462-0067 Screening compound: 3-{8,9-dimethoxy-3-oxo-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-2-yl}-N-[(4-fluorophenyl)methyl]propanamide
C462-0067 Screening compound: 3-{8,9-dimethoxy-3-oxo-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-2-yl}-N-[(4-fluorophenyl)methyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C462-0067
3-{8,9-dimethoxy-3-oxo-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-2-yl}-N-[(4-fluorophenyl)methyl]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

C462-0067

Molecular Formula

C22H21FN4O4S (C22 H21 FN4 O4 S)

Compound Name

3-{8,9-dimethoxy-3-oxo-5-sulfanylidene-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-2-yl}-N-[(4-fluorophenyl)methyl]propanamide

IUPAC name

3-{89-dimethoxy-3-oxo-5-sulfanylidene-2H3H5H6H-imidazo[12-c]quinazolin-2-yl}-N-[(4-fluorophenyl)methyl]propanamide

SMILES

COc(c(OC)c1)cc(C(N23)=NC(CCC(NCc(cc4)ccc4F)=O)C3=O)c1NC2=S

InChI

InChI=1S/C22H21FN4O4S/c1-30-17-9-14-16(10-18(17)31-2)26-22(32)27-20(14)25-15(21(27)29)7-8-19(28)24-11-12-3-5-13(23)6-4-12/h3-6,9-10,15H,7-8,11H2,1-2H3,(H,24,28)(H,26,32)/t15-/m1/s1

InChI Key

FKDJUWNFDRVGMZ-OAHLLOKOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.888

Distribution Coefficient, logD

0.638

Water Solubility, LogSw

-2.85

Polar Surface Area

76.977

Acid Dissociation Constant (pKa)

7.40

Base Dissociation Constant (pKb)

8.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

C462-0067 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 C462-0067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C462-0067?
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What is the minimum amount of C462-0067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C462-0067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C462-0067
  • 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 C462-0067 available by request