D116-0180 Screening compound: 2-[2-(5-{[(2-chlorophenyl)methyl]amino}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione

D116-0180 Screening compound: 2-[2-(5-{[(2-chlorophenyl)methyl]amino}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione
D116-0180 Screening compound: 2-[2-(5-{[(2-chlorophenyl)methyl]amino}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D116-0180
2-[2-(5-{[(2-chlorophenyl)methyl]amino}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione

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

D116-0180

Molecular Formula

C23H16ClN5O4 (C23 H16 ClN5 O4)

Compound Name

2-[2-(5-{[(2-chlorophenyl)methyl]amino}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)-2-oxoethyl]-2,3-dihydro-1H-isoindole-1,3-dione

IUPAC name

2-[2-(5-{[(2-chlorophenyl)methyl]amino}-3-(furan-2-yl)-1H-124-triazol-1-yl)-2-oxoethyl]-23-dihydro-1H-isoindole-13-dione

SMILES

O=C(CN(C(c1c2cccc1)=O)C2=O)n1nc(-c2ccco2)nc1NCc(cccc1)c1Cl

InChI

InChI=1S/C23H16ClN5O4/c24-17-9-4-1-6-14(17)12-25-23-26-20(18-10-5-11-33-18)27-29(23)19(30)13-28-21(31)15-7-2-3-8-16(15)22(28)32/h1-11H,12-13H2,(H,25,26,27)

InChI Key

MRESMAMMYRHHTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14812051

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.86

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.151

Distribution Coefficient, logD

3.151

Water Solubility, LogSw

-3.77

Polar Surface Area

86.803

Acid Dissociation Constant (pKa)

15.05

Base Dissociation Constant (pKb)

-1.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

D116-0180 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D116-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D116-0180?
Check Price and Availability of D116-0180, 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 D116-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D116-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D116-0180
  • 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 D116-0180 available by request