8013-0899 Screening compound: 1-{[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-methoxyanilino}-N~1~-(4-methoxyphenyl)-1-cyclohexanecarboxamide

8013-0899 Screening compound: 1-{[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-methoxyanilino}-N~1~-(4-methoxyphenyl)-1-cyclohexanecarboxamide
8013-0899 Screening compound: 1-{[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-methoxyanilino}-N~1~-(4-methoxyphenyl)-1-cyclohexanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0899
1-{[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-methoxyanilino}-N~1~-(4-methoxyphenyl)-1-cyclohexanecarboxamide

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

8013-0899

Molecular Formula

C29H31N5O4S (C29 H31 N5 O4 S)

Compound Name

1-{[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-methoxyanilino}-N~1~-(4-methoxyphenyl)-1-cyclohexanecarboxamide

IUPAC name

1-(2-{1H-imidazo[45-b]pyridin-2-ylsulfanyl}-N-(4-methoxyphenyl)acetamido)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide

SMILES

COc(cc1)ccc1NC(C1(CCCCC1)N(C(CSc1nc(nccc2)c2[nH]1)=O)c(cc1)ccc1OC)=O

InChI

InChI=1S/C29H31N5O4S/c1-37-22-12-8-20(9-13-22)31-27(36)29(16-4-3-5-17-29)34(21-10-14-23(38-2)15-11-21)25(35)19-39-28-32-24-7-6-18-30-26(24)33-28/h6-15,18H,3-5,16-17,19H2,1-2H3,(H,31,36)(H,30,32,33)

InChI Key

DTXFLUFVYVWVOF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408872

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

545.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.702

Distribution Coefficient, logD

4.695

Water Solubility, LogSw

-4.26

Polar Surface Area

80.964

Acid Dissociation Constant (pKa)

9.23

Base Dissociation Constant (pKb)

3.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.03

8013-0899 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8013-0899 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0899?
Check Price and Availability of 8013-0899, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8013-0899 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0899
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0899
  • 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 8013-0899 available by request