7009-0653 Screening compound: 2-({[(3Z)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-3-(1H-indol-3-yl)propanoic acid

7009-0653 Screening compound: 2-({[(3Z)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-3-(1H-indol-3-yl)propanoic acid
7009-0653 Screening compound: 2-({[(3Z)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-3-(1H-indol-3-yl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 7009-0653
2-({[(3Z)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-3-(1H-indol-3-yl)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

7009-0653

Molecular Formula

C21H16N2O5 (C21 H16 N2 O5)

Compound Name

2-({[(3Z)-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-3-(1H-indol-3-yl)propanoic acid

IUPAC name

2-({[(3Z)-24-dioxo-34-dihydro-2H-1-benzopyran-3-ylidene]methyl}amino)-3-(1H-indol-3-yl)propanoic acid

SMILES

OC(C(Cc1c[nH]c2c1cccc2)N/C=C(/C(c(cccc1)c1O1)=O)\C1=O)=O

InChI

InChI=1S/C21H16N2O5/c24-19-14-6-2-4-8-18(14)28-21(27)15(19)11-23-17(20(25)26)9-12-10-22-16-7-3-1-5-13(12)16/h1-8,10-11,17,22-23H,9H2,(H,25,26)/t17-/m0/s1

InChI Key

UHDVBTPSXLAXAC-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD05088042

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.495

Distribution Coefficient, logD

-1.239

Water Solubility, LogSw

-2.22

Polar Surface Area

84.867

Acid Dissociation Constant (pKa)

4.67

Base Dissociation Constant (pKb)

-0.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.50

7009-0653 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7009-0653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7009-0653?
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What is the minimum amount of 7009-0653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7009-0653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7009-0653
  • 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 7009-0653 available by request