3448-4548 Screening compound: methyl 4-(2-{[6-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl}acetamido)benzoate

3448-4548 Screening compound: methyl 4-(2-{[6-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl}acetamido)benzoate
3448-4548 Screening compound: methyl 4-(2-{[6-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3448-4548
methyl 4-(2-{[6-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl}acetamido)benzoate

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

3448-4548

Molecular Formula

C25H16N4O7S2 (C25 H16 N4 O7 S2)

Compound Name

methyl 4-(2-{[6-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl}acetamido)benzoate

IUPAC name

methyl 4-(2-{[6-(4-nitro-13-dioxo-23-dihydro-1H-isoindol-2-yl)-13-benzothiazol-2-yl]sulfanyl}acetamido)benzoate

SMILES

COC(c(cc1)ccc1NC(CSc1nc(ccc(N(C(c2c3c([N+]([O-])=O)ccc2)=O)C3=O)c2)c2s1)=O)=O

InChI

InChI=1S/C25H16N4O7S2/c1-36-24(33)13-5-7-14(8-6-13)26-20(30)12-37-25-27-17-10-9-15(11-19(17)38-25)28-22(31)16-3-2-4-18(29(34)35)21(16)23(28)32/h2-11H,12H2,1H3,(H,26,30)

InChI Key

RLVPOKIOBTYVKJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02019348

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.56

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.787

Distribution Coefficient, logD

3.787

Water Solubility, LogSw

-4.23

Polar Surface Area

115.094

Acid Dissociation Constant (pKa)

11.14

Base Dissociation Constant (pKb)

-1.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

3448-4548 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 3448-4548 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3448-4548?
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What is the minimum amount of 3448-4548 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3448-4548
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3448-4548
  • 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 3448-4548 available by request