D425-2449 Screening compound: [(2-methoxy-5-methylphenyl)carbamoyl]methyl 2-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetate

D425-2449 Screening compound: [(2-methoxy-5-methylphenyl)carbamoyl]methyl 2-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetate
D425-2449 Screening compound: [(2-methoxy-5-methylphenyl)carbamoyl]methyl 2-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound D425-2449
[(2-methoxy-5-methylphenyl)carbamoyl]methyl 2-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetate

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

D425-2449

Molecular Formula

C26H24FN3O4S (C26 H24 FN3 O4 S)

Compound Name

[(2-methoxy-5-methylphenyl)carbamoyl]methyl 2-({1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)acetate

IUPAC name

[(2-methoxy-5-methylphenyl)carbamoyl]methyl 2-({1-[(4-fluorophenyl)methyl]-1H-13-benzodiazol-2-yl}sulfanyl)acetate

SMILES

Cc(cc1)cc(NC(COC(CSc2nc(cccc3)c3n2Cc(cc2)ccc2F)=O)=O)c1OC

InChI

InChI=1S/C26H24FN3O4S/c1-17-7-12-23(33-2)21(13-17)28-24(31)15-34-25(32)16-35-26-29-20-5-3-4-6-22(20)30(26)14-18-8-10-19(27)11-9-18/h3-13H,14-16H2,1-2H3,(H,28,31)

InChI Key

DUYUHRQQYGCGGA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14828239

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.993

Distribution Coefficient, logD

4.967

Water Solubility, LogSw

-4.69

Polar Surface Area

61.094

Acid Dissociation Constant (pKa)

11.48

Base Dissociation Constant (pKb)

6.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

D425-2449 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 D425-2449 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D425-2449?
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What is the minimum amount of D425-2449 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D425-2449
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D425-2449
  • 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 D425-2449 available by request