M071-0401 Screening compound: N-[2-(propane-1-sulfonyl)-1,3-benzothiazol-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

M071-0401 Screening compound: N-[2-(propane-1-sulfonyl)-1,3-benzothiazol-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
M071-0401 Screening compound: N-[2-(propane-1-sulfonyl)-1,3-benzothiazol-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M071-0401
N-[2-(propane-1-sulfonyl)-1,3-benzothiazol-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

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

M071-0401

Molecular Formula

C18H18N2O6S3 (C18 H18 N2 O6 S3)

Compound Name

N-[2-(propane-1-sulfonyl)-1,3-benzothiazol-6-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

IUPAC name

N-[2-(propane-1-sulfonyl)-13-benzothiazol-6-yl]-23-dihydro-14-benzodioxine-6-sulfonamide

SMILES

CCCS(c1nc(ccc(NS(c(cc2)cc3c2OCCO3)(=O)=O)c2)c2s1)(=O)=O

InChI

InChI=1S/C18H18N2O6S3/c1-2-9-28(21,22)18-19-14-5-3-12(10-17(14)27-18)20-29(23,24)13-4-6-15-16(11-13)26-8-7-25-15/h3-6,10-11,20H,2,7-9H2,1H3

InChI Key

BTPGDABKCHREIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27495875

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.55

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.613

Distribution Coefficient, logD

2.598

Water Solubility, LogSw

-3.18

Polar Surface Area

95.243

Acid Dissociation Constant (pKa)

8.85

Base Dissociation Constant (pKb)

-5.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

M071-0401 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with M071-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M071-0401?
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What is the minimum amount of M071-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M071-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M071-0401
  • 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 M071-0401 available by request