8018-1219 Screening compound: (2E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile

8018-1219 Screening compound: (2E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile
8018-1219 Screening compound: (2E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-1219
(2E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile

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

8018-1219

Molecular Formula

C19H16ClN3O2 (C19 H16 ClN3 O2)

Compound Name

(2E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)prop-2-enenitrile

IUPAC name

(2E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(56-dimethyl-1H-13-benzodiazol-2-yl)prop-2-enenitrile

SMILES

Cc(c(C)c1)cc2c1nc(/C(/C#N)=C/c(cc1OC)cc(Cl)c1O)[nH]2

InChI

InChI=1S/C19H16ClN3O2/c1-10-4-15-16(5-11(10)2)23-19(22-15)13(9-21)6-12-7-14(20)18(24)17(8-12)25-3/h4-8,24H,1-3H3,(H,22,23)

InChI Key

MZLYPNBWHGVVIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06761524

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.81

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.168

Distribution Coefficient, logD

5.095

Water Solubility, LogSw

-5.30

Polar Surface Area

59.424

Acid Dissociation Constant (pKa)

8.14

Base Dissociation Constant (pKb)

1.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

8018-1219 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8018-1219 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-1219?
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What is the minimum amount of 8018-1219 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-1219
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-1219
  • 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 8018-1219 available by request