4852-0895 Screening compound: 1-[4-(4-chlorophenyl)piperazino]-2-isopentyl-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

4852-0895 Screening compound: 1-[4-(4-chlorophenyl)piperazino]-2-isopentyl-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide
4852-0895 Screening compound: 1-[4-(4-chlorophenyl)piperazino]-2-isopentyl-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4852-0895
1-[4-(4-chlorophenyl)piperazino]-2-isopentyl-3-methylpyrido[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

4852-0895

Molecular Formula

C28H30ClN5 (C28 H30 ClN5)

Compound Name

1-[4-(4-chlorophenyl)piperazino]-2-isopentyl-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

IUPAC name

13-[4-(4-chlorophenyl)piperazin-1-yl]-11-methyl-12-(3-methylbutyl)-18-diazatricyclo[7.4.0.0^{27}]trideca-24681012-hexaene-10-carbonitrile

SMILES

CC(C)CCc(c(C)c(c1nc(cccc2)c2n11)C#N)c1N(CC1)CCN1c(cc1)ccc1Cl

InChI

InChI=1S/C28H30ClN5/c1-19(2)8-13-23-20(3)24(18-30)27-31-25-6-4-5-7-26(25)34(27)28(23)33-16-14-32(15-17-33)22-11-9-21(29)10-12-22/h4-7,9-12,19H,8,13-17H2,1-3H3

InChI Key

BWGGAGYQCASXLP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03284872

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.03

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.741

Distribution Coefficient, logD

7.739

Water Solubility, LogSw

-6.76

Polar Surface Area

30.626

Acid Dissociation Constant (pKa)

23.47

Base Dissociation Constant (pKb)

4.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

4852-0895 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4852-0895 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4852-0895?
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What is the minimum amount of 4852-0895 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4852-0895
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4852-0895
  • 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 4852-0895 available by request