4391-1974 Screening compound: 2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]propanoic acid

4391-1974 Screening compound: 2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]propanoic acid
4391-1974 Screening compound: 2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4391-1974
2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]propanoic acid

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

4391-1974

Molecular Formula

C20H17N3O8 (C20 H17 N3 O8)

Compound Name

2-[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]propanoic acid

IUPAC name

2-[(2Z)-3-(2H-13-benzodioxol-5-yl)-2-[(3-nitrophenyl)formamido]prop-2-enamido]propanoic acid

SMILES

CC(C(O)=O)NC(/C(/NC(c1cccc([N+]([O-])=O)c1)=O)=C/c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C20H17N3O8/c1-11(20(26)27)21-19(25)15(7-12-5-6-16-17(8-12)31-10-30-16)22-18(24)13-3-2-4-14(9-13)23(28)29/h2-9,11H,10H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t11-/m0/s1

InChI Key

FOVDGTFIMUAIAD-NSHDSACASA-N

MDL Number (MFCD)

MFCD03447467

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.37

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.339

Distribution Coefficient, logD

-2.058

Water Solubility, LogSw

-2.25

Polar Surface Area

124.916

Acid Dissociation Constant (pKa)

4.00

Base Dissociation Constant (pKb)

2.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

4391-1974 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4391-1974 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4391-1974?
Check Price and Availability of 4391-1974, 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 4391-1974 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4391-1974
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4391-1974
  • 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 4391-1974 available by request