8017-0461 Screening compound: N~5~-(1-adamantylmethyl)-3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxamide

8017-0461 Screening compound: N~5~-(1-adamantylmethyl)-3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxamide
8017-0461 Screening compound: N~5~-(1-adamantylmethyl)-3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0461
N~5~-(1-adamantylmethyl)-3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-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

8017-0461

Molecular Formula

C21H23N3O4 (C21 H23 N3 O4)

Compound Name

N~5~-(1-adamantylmethyl)-3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxamide

IUPAC name

N-[(adamantan-1-yl)methyl]-3-(2H-13-benzodioxol-5-yl)-124-oxadiazole-5-carboxamide

SMILES

O=C(c1nc(-c(cc2)cc3c2OCO3)no1)NCC1(CC(C2)C3)CC3CC2C1

InChI

InChI=1S/C21H23N3O4/c25-19(22-10-21-7-12-3-13(8-21)5-14(4-12)9-21)20-23-18(24-28-20)15-1-2-16-17(6-15)27-11-26-16/h1-2,6,12-14H,3-5,7-11H2,(H,22,25)

InChI Key

XFYXULVOPGHXMY-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.974

Distribution Coefficient, logD

4.974

Water Solubility, LogSw

-5.06

Polar Surface Area

73.478

Acid Dissociation Constant (pKa)

13.16

Base Dissociation Constant (pKb)

-2.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.14

8017-0461 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8017-0461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0461?
Check Price and Availability of 8017-0461, 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 8017-0461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0461
  • 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 8017-0461 available by request