V003-1045 Screening compound: (2E)-N-({[(4-fluorophenyl)methyl][(3-methylthiophen-2-yl)methyl]carbamoyl}methyl)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide

V003-1045 Screening compound: (2E)-N-({[(4-fluorophenyl)methyl][(3-methylthiophen-2-yl)methyl]carbamoyl}methyl)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide
V003-1045 Screening compound: (2E)-N-({[(4-fluorophenyl)methyl][(3-methylthiophen-2-yl)methyl]carbamoyl}methyl)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-1045
(2E)-N-({[(4-fluorophenyl)methyl][(3-methylthiophen-2-yl)methyl]carbamoyl}methyl)-N-(2-methoxyethyl)-3-(4-nitrophenyl)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

V003-1045

Molecular Formula

C27H28FN3O5S (C27 H28 FN3 O5 S)

Compound Name

(2E)-N-({[(4-fluorophenyl)methyl][(3-methylthiophen-2-yl)methyl]carbamoyl}methyl)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide

IUPAC name

(2E)-N-({[(4-fluorophenyl)methyl][(3-methylthiophen-2-yl)methyl]carbamoyl}methyl)-N-(2-methoxyethyl)-3-(4-nitrophenyl)prop-2-enamide

SMILES

Cc1c(CN(Cc(cc2)ccc2F)C(CN(CCOC)C(/C=C/c(cc2)ccc2[N+]([O-])=O)=O)=O)scc1

InChI

InChI=1S/C27H28FN3O5S/c1-20-13-16-37-25(20)18-30(17-22-3-8-23(28)9-4-22)27(33)19-29(14-15-36-2)26(32)12-7-21-5-10-24(11-6-21)31(34)35/h3-13,16H,14-15,17-19H2,1-2H3

InChI Key

PKRIYHIJPUORRP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19749587

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.6

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.371

Distribution Coefficient, logD

4.371

Water Solubility, LogSw

-4.31

Polar Surface Area

74.326

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

-0.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

V003-1045 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V003-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-1045?
Check Price and Availability of V003-1045, 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 V003-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-1045
  • 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 V003-1045 available by request