D491-5014 Screening compound: N-[2-(azepan-1-yl)-2-(thiophen-2-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide

D491-5014 Screening compound: N-[2-(azepan-1-yl)-2-(thiophen-2-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide
D491-5014 Screening compound: N-[2-(azepan-1-yl)-2-(thiophen-2-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D491-5014
N-[2-(azepan-1-yl)-2-(thiophen-2-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-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

D491-5014

Molecular Formula

C24H27N3O4S (C24 H27 N3 O4 S)

Compound Name

N-[2-(azepan-1-yl)-2-(thiophen-2-yl)ethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxamide

IUPAC name

N-[2-(azepan-1-yl)-2-(thiophen-2-yl)ethyl]-5-(23-dihydro-14-benzodioxin-6-yl)-12-oxazole-3-carboxamide

SMILES

O=C(c1noc(-c(cc2)cc3c2OCCO3)c1)NCC(c1cccs1)N1CCCCCC1

InChI

InChI=1S/C24H27N3O4S/c28-24(25-16-19(23-6-5-13-32-23)27-9-3-1-2-4-10-27)18-15-21(31-26-18)17-7-8-20-22(14-17)30-12-11-29-20/h5-8,13-15,19H,1-4,9-12,16H2,(H,25,28)/t19-/m0/s1

InChI Key

GPCCVPBSPCAOEI-IBGZPJMESA-N

MDL Number (MFCD)

MFCD12921887

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

453.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.398

Distribution Coefficient, logD

3.123

Water Solubility, LogSw

-3.69

Polar Surface Area

66.349

Acid Dissociation Constant (pKa)

13.22

Base Dissociation Constant (pKb)

7.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.70

D491-5014 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Angiogenesis library (14822 compounds)

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

GPCR Targeted Library (31838 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D491-5014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D491-5014?
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What is the minimum amount of D491-5014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D491-5014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D491-5014
  • 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 D491-5014 available by request