1067-0339 Screening compound: N-[5-({N'-[(E)-(2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

1067-0339 Screening compound: N-[5-({N'-[(E)-(2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
1067-0339 Screening compound: N-[5-({N'-[(E)-(2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1067-0339
N-[5-({N'-[(E)-(2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}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

1067-0339

Molecular Formula

C20H17N5O4S (C20 H17 N5 O4 S)

Compound Name

N-[5-({N'-[(E)-(2H-1,3-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

IUPAC name

N-[5-({N'-[(E)-(2H-13-benzodioxol-5-yl)methylidene]hydrazinecarbonyl}methyl)-134-thiadiazol-2-yl]-3-methylbenzamide

SMILES

Cc1cccc(C(Nc2nnc(CC(N/N=C/c(cc3)cc4c3OCO4)=O)s2)=O)c1

InChI

InChI=1S/C20H17N5O4S/c1-12-3-2-4-14(7-12)19(27)22-20-25-24-18(30-20)9-17(26)23-21-10-13-5-6-15-16(8-13)29-11-28-15/h2-8,10H,9,11H2,1H3,(H,23,26)(H,22,25,27)

InChI Key

XKBORHGLVSYYJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00681907

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.363

Distribution Coefficient, logD

2.587

Water Solubility, LogSw

-3.55

Polar Surface Area

99.588

Acid Dissociation Constant (pKa)

6.70

Base Dissociation Constant (pKb)

2.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

1067-0339 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Frequent Hitters Library (7624 compounds)

Protein-Protein Interaction Library (218420 compounds)

Type II Kinase Inhibitors Library (6956 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Pool
Therapeutical areas:
  • Digestive system
  • Hemic and lymphatic
  • Endocrine
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 1067-0339 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1067-0339?
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What is the minimum amount of 1067-0339 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1067-0339
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1067-0339
  • 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 1067-0339 available by request