C063-0020 Screening compound: 1-[4-(1-adamantyl)piperazino]-2-ethyl-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

C063-0020 Screening compound: 1-[4-(1-adamantyl)piperazino]-2-ethyl-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide
C063-0020 Screening compound: 1-[4-(1-adamantyl)piperazino]-2-ethyl-3-methylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound C063-0020
1-[4-(1-adamantyl)piperazino]-2-ethyl-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

C063-0020

Molecular Formula

C29H35N5 (C29 H35 N5)

Compound Name

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

IUPAC name

13-[4-(adamantan-1-yl)piperazin-1-yl]-12-ethyl-11-methyl-18-diazatricyclo[7.4.0.0^{27}]trideca-2(7)3581012-hexaene-10-carbonitrile

SMILES

CCc(c(C)c(c1nc(cccc2)c2n11)C#N)c1N(CC1)CCN1C1(CC(C2)C3)CC3CC2C1

InChI

InChI=1S/C29H35N5/c1-3-23-19(2)24(18-30)27-31-25-6-4-5-7-26(25)34(27)28(23)32-8-10-33(11-9-32)29-15-20-12-21(16-29)14-22(13-20)17-29/h4-7,20-22H,3,8-17H2,1-2H3

InChI Key

CZVKMVRYYOGQGG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02669139

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.63

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.169

Distribution Coefficient, logD

6.233

Water Solubility, LogSw

-6.07

Polar Surface Area

30.318

Acid Dissociation Constant (pKa)

23.69

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

58.60

C063-0020 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C063-0020 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C063-0020?
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What is the minimum amount of C063-0020 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C063-0020
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C063-0020
  • 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 C063-0020 available by request