3078-0876 Screening compound: 2-benzyl-3-methyl-1-(4-toluidino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

3078-0876 Screening compound: 2-benzyl-3-methyl-1-(4-toluidino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide
3078-0876 Screening compound: 2-benzyl-3-methyl-1-(4-toluidino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3078-0876
2-benzyl-3-methyl-1-(4-toluidino)pyrido[1,2-a][1,3]benzimidazol-4-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

3078-0876

Molecular Formula

C27H22N4 (C27 H22 N4)

Compound Name

2-benzyl-3-methyl-1-(4-toluidino)pyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

IUPAC name

12-benzyl-11-methyl-13-[(4-methylphenyl)amino]-18-diazatricyclo[7.4.0.0^{27}]trideca-2(7)3581012-hexaene-10-carbonitrile

SMILES

Cc(cc1)ccc1Nc(n1c2nc3c1cccc3)c(Cc1ccccc1)c(C)c2C#N

InChI

InChI=1S/C27H22N4/c1-18-12-14-21(15-13-18)29-26-22(16-20-8-4-3-5-9-20)19(2)23(17-28)27-30-24-10-6-7-11-25(24)31(26)27/h3-15,29H,16H2,1-2H3

InChI Key

KROBHDKNWVCARS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01829324

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.5

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.992

Distribution Coefficient, logD

6.991

Water Solubility, LogSw

-6.05

Polar Surface Area

33.421

Acid Dissociation Constant (pKa)

18.42

Base Dissociation Constant (pKb)

4.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

3078-0876 in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3078-0876 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3078-0876?
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What is the minimum amount of 3078-0876 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3078-0876
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3078-0876
  • 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 3078-0876 available by request