D731-0164 Screening compound: 4-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoic acid

D731-0164 Screening compound: 4-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoic acid
D731-0164 Screening compound: 4-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D731-0164
4-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoic 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

D731-0164

Molecular Formula

C17H13NO5 (C17 H13 NO5)

Compound Name

4-(1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoic acid

IUPAC name

4-(1-oxo-34-dihydro-1H-2-benzopyran-3-amido)benzoic acid

SMILES

OC(c(cc1)ccc1NC(C(Cc1c2cccc1)OC2=O)=O)=O

InChI

InChI=1S/C17H13NO5/c19-15(18-12-7-5-10(6-8-12)16(20)21)14-9-11-3-1-2-4-13(11)17(22)23-14/h1-8,14H,9H2,(H,18,19)(H,20,21)/t14-/m0/s1

InChI Key

CNNGSOKXZWNOFG-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD05885065

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.29

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.636

Distribution Coefficient, logD

0.241

Water Solubility, LogSw

-3.25

Polar Surface Area

72.562

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-2.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.80

D731-0164 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

Cardiovascular Library (22201 compounds)

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cardiovascular
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with D731-0164 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D731-0164?
Check Price and Availability of D731-0164, 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 D731-0164 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D731-0164
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D731-0164
  • 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 D731-0164 available by request