C444-0081 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(2,1,3-benzothiadiazole-4-sulfonyl)piperidine-3-carboxamide

C444-0081 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(2,1,3-benzothiadiazole-4-sulfonyl)piperidine-3-carboxamide
C444-0081 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(2,1,3-benzothiadiazole-4-sulfonyl)piperidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C444-0081
N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(2,1,3-benzothiadiazole-4-sulfonyl)piperidine-3-carboxamide

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

C444-0081

Molecular Formula

C20H20N4O5S2 (C20 H20 N4 O5 S2)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(2,1,3-benzothiadiazole-4-sulfonyl)piperidine-3-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-1-(213-benzothiadiazole-4-sulfonyl)piperidine-3-carboxamide

SMILES

O=C(C(CCC1)CN1S(c1cccc2nsnc12)(=O)=O)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C20H20N4O5S2/c25-20(21-10-13-6-7-16-17(9-13)29-12-28-16)14-3-2-8-24(11-14)31(26,27)18-5-1-4-15-19(18)23-30-22-15/h1,4-7,9,14H,2-3,8,10-12H2,(H,21,25)/t14-/m0/s1

InChI Key

DKXFEGDCJUNKKW-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14758087

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.53

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.184

Distribution Coefficient, logD

2.184

Water Solubility, LogSw

-2.74

Polar Surface Area

94.364

Acid Dissociation Constant (pKa)

13.45

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

C444-0081 in Drug Discovery

Included in Screening Libraries

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C444-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C444-0081?
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What is the minimum amount of C444-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C444-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C444-0081
  • 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 C444-0081 available by request