V001-0058 Screening compound: (2E)-N-{[(4-methoxyphenyl)carbamoyl]methyl}-3-(4-nitrophenyl)prop-2-enamide

V001-0058 Screening compound: (2E)-N-{[(4-methoxyphenyl)carbamoyl]methyl}-3-(4-nitrophenyl)prop-2-enamide
V001-0058 Screening compound: (2E)-N-{[(4-methoxyphenyl)carbamoyl]methyl}-3-(4-nitrophenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V001-0058
(2E)-N-{[(4-methoxyphenyl)carbamoyl]methyl}-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

V001-0058

Molecular Formula

C18H17N3O5 (C18 H17 N3 O5)

Compound Name

(2E)-N-{[(4-methoxyphenyl)carbamoyl]methyl}-3-(4-nitrophenyl)prop-2-enamide

IUPAC name

(2E)-N-{[(4-methoxyphenyl)carbamoyl]methyl}-3-(4-nitrophenyl)prop-2-enamide

SMILES

COc(cc1)ccc1NC(CNC(/C=C/c(cc1)ccc1[N+]([O-])=O)=O)=O

InChI

InChI=1S/C18H17N3O5/c1-26-16-9-5-14(6-10-16)20-18(23)12-19-17(22)11-4-13-2-7-15(8-3-13)21(24)25/h2-11H,12H2,1H3,(H,19,22)(H,20,23)

InChI Key

XXFQSIMLCZFOKA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14243494

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.35

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.244

Distribution Coefficient, logD

3.244

Water Solubility, LogSw

-3.66

Polar Surface Area

88.513

Acid Dissociation Constant (pKa)

12.76

Base Dissociation Constant (pKb)

1.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

V001-0058 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with V001-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V001-0058?
Check Price and Availability of V001-0058, 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 V001-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V001-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V001-0058
  • 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 V001-0058 available by request