1187-2044 Screening compound: methyl 2-[(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamido]benzoate

1187-2044 Screening compound: methyl 2-[(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamido]benzoate
1187-2044 Screening compound: methyl 2-[(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1187-2044
methyl 2-[(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamido]benzoate

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

1187-2044

Molecular Formula

C22H15BrN2O4 (C22 H15 BrN2 O4)

Compound Name

methyl 2-[(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamido]benzoate

IUPAC name

methyl 2-[(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamido]benzoate

SMILES

COC(c(cccc1)c1NC(/C(/C#N)=C/c1ccc(-c(cc2)ccc2Br)o1)=O)=O

InChI

InChI=1S/C22H15BrN2O4/c1-28-22(27)18-4-2-3-5-19(18)25-21(26)15(13-24)12-17-10-11-20(29-17)14-6-8-16(23)9-7-14/h2-12H,1H3,(H,25,26)

InChI Key

JKKPYILZLKHLQA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01537989

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.28

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.494

Distribution Coefficient, logD

4.088

Water Solubility, LogSw

-5.53

Polar Surface Area

68.432

Acid Dissociation Constant (pKa)

6.01

Base Dissociation Constant (pKb)

-2.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

1187-2044 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1187-2044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1187-2044?
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What is the minimum amount of 1187-2044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1187-2044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1187-2044
  • 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 1187-2044 available by request