8016-4355 Screening compound: 1-{[2-(1-azepanyl)ethyl]amino}-3-propylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

8016-4355 Screening compound: 1-{[2-(1-azepanyl)ethyl]amino}-3-propylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide
8016-4355 Screening compound: 1-{[2-(1-azepanyl)ethyl]amino}-3-propylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-4355
1-{[2-(1-azepanyl)ethyl]amino}-3-propylpyrido[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

8016-4355

Molecular Formula

C23H29N5 (C23 H29 N5)

Compound Name

1-{[2-(1-azepanyl)ethyl]amino}-3-propylpyrido[1,2-a][1,3]benzimidazol-4-yl cyanide

IUPAC name

13-{[2-(azepan-1-yl)ethyl]amino}-11-propyl-18-diazatricyclo[7.4.0.0^{27}]trideca-2(7)3581012-hexaene-10-carbonitrile

SMILES

CCCc(cc(NCCN1CCCCCC1)n1c2nc3c1cccc3)c2C#N

InChI

InChI=1S/C23H29N5/c1-2-9-18-16-22(25-12-15-27-13-7-3-4-8-14-27)28-21-11-6-5-10-20(21)26-23(28)19(18)17-24/h5-6,10-11,16,25H,2-4,7-9,12-15H2,1H3

InChI Key

SJOSXTFHEYAGKZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04171203

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.52

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.287

Distribution Coefficient, logD

3.067

Water Solubility, LogSw

-5.22

Polar Surface Area

40.091

Acid Dissociation Constant (pKa)

17.23

Base Dissociation Constant (pKb)

9.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.80

8016-4355 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 8016-4355 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-4355?
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What is the minimum amount of 8016-4355 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-4355
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-4355
  • 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 8016-4355 available by request