8018-7200 Screening compound: 11-[(4-allyl-5-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]-7,8,9,10-tetrahydro[1,3]benzimidazo[1,2-b]isoquinolin-6-yl cyanide

8018-7200 Screening compound: 11-[(4-allyl-5-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]-7,8,9,10-tetrahydro[1,3]benzimidazo[1,2-b]isoquinolin-6-yl cyanide
8018-7200 Screening compound: 11-[(4-allyl-5-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]-7,8,9,10-tetrahydro[1,3]benzimidazo[1,2-b]isoquinolin-6-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-7200
11-[(4-allyl-5-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]-7,8,9,10-tetrahydro[1,3]benzimidazo[1,2-b]isoquinolin-6-yl cyanide

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

8018-7200

Molecular Formula

C28H24N6S (C28 H24 N6 S)

Compound Name

11-[(4-allyl-5-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]-7,8,9,10-tetrahydro[1,3]benzimidazo[1,2-b]isoquinolin-6-yl cyanide

IUPAC name

9-{[5-benzyl-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl]sulfanyl}-1017-diazatetracyclo[8.7.0.0^{38}.0^{1116}]heptadeca-1(17)2811(16)1214-hexaene-2-carbonitrile

SMILES

C=CCn1c(Sc(n2c3nc4c2cccc4)c(CCCC2)c2c3C#N)nnc1Cc1ccccc1

InChI

InChI=1S/C28H24N6S/c1-2-16-33-25(17-19-10-4-3-5-11-19)31-32-28(33)35-27-21-13-7-6-12-20(21)22(18-29)26-30-23-14-8-9-15-24(23)34(26)27/h2-5,8-11,14-15H,1,6-7,12-13,16-17H2

InChI Key

BNRNNXHOVYPBTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08142716

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.006

Distribution Coefficient, logD

6.006

Water Solubility, LogSw

-6.04

Polar Surface Area

53.272

Acid Dissociation Constant (pKa)

22.83

Base Dissociation Constant (pKb)

-0.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

8018-7200 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8018-7200 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-7200?
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What is the minimum amount of 8018-7200 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-7200
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-7200
  • 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 8018-7200 available by request