C598-0081 Screening compound: 2-({6-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl}sulfanyl)acetic acid

C598-0081 Screening compound: 2-({6-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl}sulfanyl)acetic acid
C598-0081 Screening compound: 2-({6-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl}sulfanyl)acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C598-0081
2-({6-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl}sulfanyl)acetic acid

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

C598-0081

Molecular Formula

C23H20N2O5S (C23 H20 N2 O5 S)

Compound Name

2-({6-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-1,2,3,4-tetrahydroacridin-9-yl}sulfanyl)acetic acid

IUPAC name

2-({6-[(2H-13-benzodioxol-5-yl)carbamoyl]-1234-tetrahydroacridin-9-yl}sulfanyl)acetic acid

SMILES

OC(CSc1c(CCCC2)c2nc2cc(C(Nc(cc3)cc4c3OCO4)=O)ccc12)=O

InChI

InChI=1S/C23H20N2O5S/c26-21(27)11-31-22-15-3-1-2-4-17(15)25-18-9-13(5-7-16(18)22)23(28)24-14-6-8-19-20(10-14)30-12-29-19/h5-10H,1-4,11-12H2,(H,24,28)(H,26,27)

InChI Key

ATOTULNBLLDBIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14774696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.966

Distribution Coefficient, logD

0.328

Water Solubility, LogSw

-4.25

Polar Surface Area

78.581

Acid Dissociation Constant (pKa)

3.76

Base Dissociation Constant (pKb)

5.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

C598-0081 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C598-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C598-0081?
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What is the minimum amount of C598-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C598-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C598-0081
  • 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 C598-0081 available by request