6208-0161 Screening compound: (4E)-1-(1H-1,3-benzodiazol-2-yl)-4-{[(4-ethoxyphenyl)amino]methylidene}-3-methyl-4,5-dihydro-1H-pyrazol-5-one

6208-0161 Screening compound: (4E)-1-(1H-1,3-benzodiazol-2-yl)-4-{[(4-ethoxyphenyl)amino]methylidene}-3-methyl-4,5-dihydro-1H-pyrazol-5-one
6208-0161 Screening compound: (4E)-1-(1H-1,3-benzodiazol-2-yl)-4-{[(4-ethoxyphenyl)amino]methylidene}-3-methyl-4,5-dihydro-1H-pyrazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6208-0161
(4E)-1-(1H-1,3-benzodiazol-2-yl)-4-{[(4-ethoxyphenyl)amino]methylidene}-3-methyl-4,5-dihydro-1H-pyrazol-5-one

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

6208-0161

Molecular Formula

C20H19N5O2 (C20 H19 N5 O2)

Compound Name

(4E)-1-(1H-1,3-benzodiazol-2-yl)-4-{[(4-ethoxyphenyl)amino]methylidene}-3-methyl-4,5-dihydro-1H-pyrazol-5-one

IUPAC name

(4E)-1-(1H-13-benzodiazol-2-yl)-4-{[(4-ethoxyphenyl)amino]methylidene}-3-methyl-45-dihydro-1H-pyrazol-5-one

SMILES

CCOc(cc1)ccc1N/C=C(\C(C)=NN1c2nc(cccc3)c3[nH]2)/C1=O

InChI

InChI=1S/C20H19N5O2/c1-3-27-15-10-8-14(9-11-15)21-12-16-13(2)24-25(19(16)26)20-22-17-6-4-5-7-18(17)23-20/h4-12,21H,3H2,1-2H3,(H,22,23)

InChI Key

VLWAIMXLXAEEAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04167271

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.289

Distribution Coefficient, logD

3.275

Water Solubility, LogSw

-3.40

Polar Surface Area

62.529

Acid Dissociation Constant (pKa)

11.58

Base Dissociation Constant (pKb)

5.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

6208-0161 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 6208-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6208-0161?
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What is the minimum amount of 6208-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6208-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6208-0161
  • 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 6208-0161 available by request