3697-0004 Screening compound: 3-{5-[(1E)-2-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoic acid

3697-0004 Screening compound: 3-{5-[(1E)-2-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoic acid
3697-0004 Screening compound: 3-{5-[(1E)-2-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3697-0004
3-{5-[(1E)-2-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoic acid

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

3697-0004

Molecular Formula

C20H11BrN4O3 (C20 H11 BrN4 O3)

Compound Name

3-{5-[(1E)-2-{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoic acid

IUPAC name

3-{5-[(1E)-2-{6-bromo-1H-imidazo[45-b]pyridin-2-yl}-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoic acid

SMILES

N#C/C(/c([nH]c1c2)nc1ncc2Br)=C\c1ccc(-c2cc(C(O)=O)ccc2)o1

InChI

InChI=1S/C20H11BrN4O3/c21-14-8-16-19(23-10-14)25-18(24-16)13(9-22)7-15-4-5-17(28-15)11-2-1-3-12(6-11)20(26)27/h1-8,10H,(H,26,27)(H,23,24,25)

InChI Key

LXMWWSMGNHKVET-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01785240

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.24

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.764

Distribution Coefficient, logD

1.251

Water Solubility, LogSw

-4.56

Polar Surface Area

82.756

Acid Dissociation Constant (pKa)

3.89

Base Dissociation Constant (pKb)

-1.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

3697-0004 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 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 3697-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3697-0004?
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What is the minimum amount of 3697-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3697-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3697-0004
  • 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 3697-0004 available by request