D444-0702 Screening compound: N-{3-[(2H-1,3-benzodioxol-5-yl)[(6-methylpyridin-2-yl)amino]methyl]-5-ethylthiophen-2-yl}furan-2-carboxamide

D444-0702 Screening compound: N-{3-[(2H-1,3-benzodioxol-5-yl)[(6-methylpyridin-2-yl)amino]methyl]-5-ethylthiophen-2-yl}furan-2-carboxamide
D444-0702 Screening compound: N-{3-[(2H-1,3-benzodioxol-5-yl)[(6-methylpyridin-2-yl)amino]methyl]-5-ethylthiophen-2-yl}furan-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D444-0702
N-{3-[(2H-1,3-benzodioxol-5-yl)[(6-methylpyridin-2-yl)amino]methyl]-5-ethylthiophen-2-yl}furan-2-carboxamide

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

D444-0702

Molecular Formula

C25H23N3O4S (C25 H23 N3 O4 S)

Compound Name

N-{3-[(2H-1,3-benzodioxol-5-yl)[(6-methylpyridin-2-yl)amino]methyl]-5-ethylthiophen-2-yl}furan-2-carboxamide

IUPAC name

N-{3-[(2H-13-benzodioxol-5-yl)[(6-methylpyridin-2-yl)amino]methyl]-5-ethylthiophen-2-yl}furan-2-carboxamide

SMILES

CCc1cc(C(c(cc2)cc3c2OCO3)Nc2nc(C)ccc2)c(NC(c2ccco2)=O)s1

InChI

InChI=1S/C25H23N3O4S/c1-3-17-13-18(25(33-17)28-24(29)20-7-5-11-30-20)23(27-22-8-4-6-15(2)26-22)16-9-10-19-21(12-16)32-14-31-19/h4-13,23H,3,14H2,1-2H3,(H,26,27)(H,28,29)/t23-/m1/s1

InChI Key

TWYRDMVGEBWXBF-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD27586626

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.568

Distribution Coefficient, logD

5.459

Water Solubility, LogSw

-5.44

Polar Surface Area

67.122

Acid Dissociation Constant (pKa)

10.19

Base Dissociation Constant (pKb)

6.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

D444-0702 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 D444-0702 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D444-0702?
Check Price and Availability of D444-0702, 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 D444-0702 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D444-0702
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D444-0702
  • 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 D444-0702 available by request