D064-0345 Screening compound: 1-({6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}methyl)-1H-1,3-benzodiazole

D064-0345 Screening compound: 1-({6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}methyl)-1H-1,3-benzodiazole
D064-0345 Screening compound: 1-({6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}methyl)-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D064-0345
1-({6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}methyl)-1H-1,3-benzodiazole

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

D064-0345

Molecular Formula

C18H13ClN6S (C18 H13 ClN6 S)

Compound Name

1-({6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl}methyl)-1H-1,3-benzodiazole

IUPAC name

1-({6-[(4-chlorophenyl)methyl]-[124]triazolo[34-b][134]thiadiazol-3-yl}methyl)-1H-13-benzodiazole

SMILES

Clc1ccc(Cc(s2)nn3c2nnc3Cn2c(cccc3)c3nc2)cc1

InChI

InChI=1S/C18H13ClN6S/c19-13-7-5-12(6-8-13)9-17-23-25-16(21-22-18(25)26-17)10-24-11-20-14-3-1-2-4-15(14)24/h1-8,11H,9-10H2

InChI Key

KDASAHSHWGTDIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06249466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.86

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.945

Distribution Coefficient, logD

1.828

Water Solubility, LogSw

-3.25

Polar Surface Area

45.649

Acid Dissociation Constant (pKa)

21.17

Base Dissociation Constant (pKb)

8.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

D064-0345 in Drug Discovery

Included in Screening Libraries

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

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with D064-0345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D064-0345?
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What is the minimum amount of D064-0345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D064-0345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D064-0345
  • 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 D064-0345 available by request