8602-0339 Screening compound: N-(5-{[(Z)-N'-hydroxycarbamimidoyl]methyl}-1,3,4-thiadiazol-2-yl)-3-methylbenzamide

8602-0339 Screening compound: N-(5-{[(Z)-N'-hydroxycarbamimidoyl]methyl}-1,3,4-thiadiazol-2-yl)-3-methylbenzamide
8602-0339 Screening compound: N-(5-{[(Z)-N'-hydroxycarbamimidoyl]methyl}-1,3,4-thiadiazol-2-yl)-3-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8602-0339
N-(5-{[(Z)-N'-hydroxycarbamimidoyl]methyl}-1,3,4-thiadiazol-2-yl)-3-methylbenzamide

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

8602-0339

Molecular Formula

C12H13N5O2S (C12 H13 N5 O2 S)

Compound Name

N-(5-{[(Z)-N'-hydroxycarbamimidoyl]methyl}-1,3,4-thiadiazol-2-yl)-3-methylbenzamide

IUPAC name

N-(5-{[(Z)-N'-hydroxycarbamimidoyl]methyl}-134-thiadiazol-2-yl)-3-methylbenzamide

SMILES

Cc1cccc(C(Nc2nnc(C/C(/N)=N/O)s2)=O)c1

InChI

InChI=1S/C12H13N5O2S/c1-7-3-2-4-8(5-7)11(18)14-12-16-15-10(20-12)6-9(13)17-19/h2-5,19H,6H2,1H3,(H2,13,17)(H,14,16,18)

InChI Key

GMDFWKOOQOYBIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06001313

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

291.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.280

Distribution Coefficient, logD

0.504

Water Solubility, LogSw

-2.25

Polar Surface Area

97.026

Acid Dissociation Constant (pKa)

6.70

Base Dissociation Constant (pKb)

5.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

8602-0339 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8602-0339 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8602-0339?
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What is the minimum amount of 8602-0339 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8602-0339
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8602-0339
  • 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 8602-0339 available by request