E942-0049 Screening compound: 1-[(4-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-yl]urea

E942-0049 Screening compound: 1-[(4-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-yl]urea
E942-0049 Screening compound: 1-[(4-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-yl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound E942-0049
1-[(4-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-yl]urea

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

E942-0049

Molecular Formula

C21H22FN3O2 (C21 H22 FN3 O2)

Compound Name

1-[(4-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinolin-4-yl]urea

IUPAC name

1-[(4-fluorophenyl)methyl]-3-[2-(2-methylpropyl)-1-oxo-12-dihydroisoquinolin-4-yl]urea

SMILES

CC(C)CN(C=C(c1c2cccc1)NC(NCc(cc1)ccc1F)=O)C2=O

InChI

InChI=1S/C21H22FN3O2/c1-14(2)12-25-13-19(17-5-3-4-6-18(17)20(25)26)24-21(27)23-11-15-7-9-16(22)10-8-15/h3-10,13-14H,11-12H2,1-2H3,(H2,23,24,27)

InChI Key

FZXPDMOCCJXXKY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14928850

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.201

Distribution Coefficient, logD

3.189

Water Solubility, LogSw

-3.72

Polar Surface Area

51.060

Acid Dissociation Constant (pKa)

8.92

Base Dissociation Constant (pKb)

0.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

E942-0049 in Drug Discovery

Included in Screening Libraries

Human Transcription Factors Annotated Library (5098 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E942-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E942-0049?
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What is the minimum amount of E942-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E942-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E942-0049
  • 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 E942-0049 available by request