V009-5458 Screening compound: 1-({1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl}amino)-3-(2-propynyloxy)-2-propanol

V009-5458 Screening compound: 1-({1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl}amino)-3-(2-propynyloxy)-2-propanol
V009-5458 Screening compound: 1-({1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl}amino)-3-(2-propynyloxy)-2-propanol alternative view

Chemical Structure Depiction of ChemDiv screening compound V009-5458
1-({1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl}amino)-3-(2-propynyloxy)-2-propanol

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

V009-5458

Molecular Formula

C20H25N3O5 (C20 H25 N3 O5)

Compound Name

1-({1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl}amino)-3-(2-propynyloxy)-2-propanol

IUPAC name

{1-[3-(2H-13-benzodioxol-5-yl)-124-oxadiazol-5-yl]-2-methylbutyl}[2-hydroxy-3-(prop-2-yn-1-yloxy)propyl]amine

SMILES

CCC(C)C(c1nc(-c(cc2)cc3c2OCO3)no1)NCC(COCC#C)O

InChI

InChI=1S/C20H25N3O5/c1-4-8-25-11-15(24)10-21-18(13(3)5-2)20-22-19(23-28-20)14-6-7-16-17(9-14)27-12-26-16/h1,6-7,9,13,15,18,21,24H,5,8,10-12H2,2-3H3

InChI Key

GFEPFYPAYDNANK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19870560

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

387.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.044

Distribution Coefficient, logD

3.043

Water Solubility, LogSw

-3.30

Polar Surface Area

85.184

Acid Dissociation Constant (pKa)

14.86

Base Dissociation Constant (pKb)

4.90

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

V009-5458 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with V009-5458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V009-5458?
Check Price and Availability of V009-5458, 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 V009-5458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V009-5458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V009-5458
  • 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 V009-5458 available by request