D399-0509 Screening compound: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2-(2-fluorophenyl)pyrrolidine

D399-0509 Screening compound: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2-(2-fluorophenyl)pyrrolidine
D399-0509 Screening compound: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2-(2-fluorophenyl)pyrrolidine alternative view

Chemical Structure Depiction of ChemDiv screening compound D399-0509
1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2-(2-fluorophenyl)pyrrolidine

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

D399-0509

Molecular Formula

C18H18FNO4S (C18 H18 FNO4 S)

Compound Name

1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2-(2-fluorophenyl)pyrrolidine

IUPAC name

1-(23-dihydro-14-benzodioxine-6-sulfonyl)-2-(2-fluorophenyl)pyrrolidine

SMILES

O=S(c(cc1)cc2c1OCCO2)(N(CCC1)C1c(cccc1)c1F)=O

InChI

InChI=1S/C18H18FNO4S/c19-15-5-2-1-4-14(15)16-6-3-9-20(16)25(21,22)13-7-8-17-18(12-13)24-11-10-23-17/h1-2,4-5,7-8,12,16H,3,6,9-11H2/t16-/m0/s1

InChI Key

CCHYIRWVAGISFC-INIZCTEOSA-N

MDL Number (MFCD)

MFCD10702842

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.521

Distribution Coefficient, logD

2.521

Water Solubility, LogSw

-2.78

Polar Surface Area

48.338

Acid Dissociation Constant (pKa)

24.43

Base Dissociation Constant (pKb)

-4.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

D399-0509 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

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

CNS MPO Library (28609 compounds)

Macl-GPIb alpha Interaction Library (22969 compounds)

STING Agonist Library (5895 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Cancer
  • Immune system
Mechanism of action:
  • Epigenetic
Targets:
  • Others

References: we are preparing a list of scientific research reports with D399-0509 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D399-0509?
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What is the minimum amount of D399-0509 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D399-0509
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D399-0509
  • 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 D399-0509 available by request