5661-1012 Screening compound: (2E)-N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-3-(3-methylphenyl)prop-2-enamide

5661-1012 Screening compound: (2E)-N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-3-(3-methylphenyl)prop-2-enamide
5661-1012 Screening compound: (2E)-N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-3-(3-methylphenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5661-1012
(2E)-N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-3-(3-methylphenyl)prop-2-enamide

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

5661-1012

Molecular Formula

C20H17FN2OS (C20 H17 FN2 OS)

Compound Name

(2E)-N-{5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl}-3-(3-methylphenyl)prop-2-enamide

IUPAC name

(2E)-N-{5-[(4-fluorophenyl)methyl]-13-thiazol-2-yl}-3-(3-methylphenyl)prop-2-enamide

SMILES

Cc1cccc(/C=C/C(Nc2ncc(Cc(cc3)ccc3F)s2)=O)c1

InChI

InChI=1S/C20H17FN2OS/c1-14-3-2-4-15(11-14)7-10-19(24)23-20-22-13-18(25-20)12-16-5-8-17(21)9-6-16/h2-11,13H,12H2,1H3,(H,22,23,24)

InChI Key

NWPOONMLMBOZHS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02106721

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.43

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.833

Distribution Coefficient, logD

5.832

Water Solubility, LogSw

-5.34

Polar Surface Area

33.413

Acid Dissociation Constant (pKa)

9.78

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

5661-1012 in Drug Discovery

Included in Screening Libraries

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

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 5661-1012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5661-1012?
Check Price and Availability of 5661-1012, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5661-1012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5661-1012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5661-1012
  • 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 5661-1012 available by request