M072-0053 Screening compound: 1-(3-cyanophenyl)-3-[2-(ethanesulfonyl)-1,3-benzothiazol-6-yl]urea

M072-0053 Screening compound: 1-(3-cyanophenyl)-3-[2-(ethanesulfonyl)-1,3-benzothiazol-6-yl]urea
M072-0053 Screening compound: 1-(3-cyanophenyl)-3-[2-(ethanesulfonyl)-1,3-benzothiazol-6-yl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound M072-0053
1-(3-cyanophenyl)-3-[2-(ethanesulfonyl)-1,3-benzothiazol-6-yl]urea

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

M072-0053

Molecular Formula

C17H14N4O3S2 (C17 H14 N4 O3 S2)

Compound Name

1-(3-cyanophenyl)-3-[2-(ethanesulfonyl)-1,3-benzothiazol-6-yl]urea

IUPAC name

1-(3-cyanophenyl)-3-[2-(ethanesulfonyl)-13-benzothiazol-6-yl]urea

SMILES

CCS(c1nc(ccc(NC(Nc2cc(C#N)ccc2)=O)c2)c2s1)(=O)=O

InChI

InChI=1S/C17H14N4O3S2/c1-2-26(23,24)17-21-14-7-6-13(9-15(14)25-17)20-16(22)19-12-5-3-4-11(8-12)10-18/h3-9H,2H2,1H3,(H2,19,20,22)

InChI Key

HQLXMQMAQLVAJK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27495944

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.810

Distribution Coefficient, logD

3.810

Water Solubility, LogSw

-3.98

Polar Surface Area

88.129

Acid Dissociation Constant (pKa)

11.56

Base Dissociation Constant (pKb)

-1.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

M072-0053 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with M072-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M072-0053?
Check Price and Availability of M072-0053, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of M072-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M072-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M072-0053
  • 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 M072-0053 available by request