8014-1741 Screening compound: 1H-1,3-benzimidazol-2-ylmethyl (9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl) sulfide

8014-1741 Screening compound: 1H-1,3-benzimidazol-2-ylmethyl (9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl) sulfide
8014-1741 Screening compound: 1H-1,3-benzimidazol-2-ylmethyl (9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl) sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-1741
1H-1,3-benzimidazol-2-ylmethyl (9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl) sulfide

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

8014-1741

Molecular Formula

C16H12N6S (C16 H12 N6 S)

Compound Name

1H-1,3-benzimidazol-2-ylmethyl (9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl) sulfide

IUPAC name

3-{[(1H-13-benzodiazol-2-yl)methyl]sulfanyl}-2457-tetraazatricyclo[6.4.0.0^{26}]dodeca-1(12)35810-pentaene

SMILES

C(c1nc(cccc2)c2[nH]1)Sc1nnc2n1c(cccc1)c1[nH]2

InChI

InChI=1S/C16H12N6S/c1-2-6-11-10(5-1)17-14(18-11)9-23-16-21-20-15-19-12-7-3-4-8-13(12)22(15)16/h1-8H,9H2,(H,17,18)(H,19,20)

InChI Key

AVCXPPWAFDMANV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03698286

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

320.38

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.950

Distribution Coefficient, logD

2.944

Water Solubility, LogSw

-3.03

Polar Surface Area

52.412

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

5.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.25

8014-1741 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Kinases
  • Others

References: we are preparing a list of scientific research reports with 8014-1741 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-1741?
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What is the minimum amount of 8014-1741 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-1741
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-1741
  • 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 8014-1741 available by request