P642-0975 Screening compound: 8-{3-[2-(azepan-1-yl)pyridin-4-yl]-1,2,4-oxadiazole-5-carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane

P642-0975 Screening compound: 8-{3-[2-(azepan-1-yl)pyridin-4-yl]-1,2,4-oxadiazole-5-carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane
P642-0975 Screening compound: 8-{3-[2-(azepan-1-yl)pyridin-4-yl]-1,2,4-oxadiazole-5-carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane alternative view

Chemical Structure Depiction of ChemDiv screening compound P642-0975
8-{3-[2-(azepan-1-yl)pyridin-4-yl]-1,2,4-oxadiazole-5-carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane

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

P642-0975

Molecular Formula

C21H27N5O4 (C21 H27 N5 O4)

Compound Name

8-{3-[2-(azepan-1-yl)pyridin-4-yl]-1,2,4-oxadiazole-5-carbonyl}-1,4-dioxa-8-azaspiro[4.5]decane

IUPAC name

8-{3-[2-(azepan-1-yl)pyridin-4-yl]-124-oxadiazole-5-carbonyl}-14-dioxa-8-azaspiro[4.5]decane

SMILES

O=C(c1nc(-c2cc(N3CCCCCC3)ncc2)no1)N(CC1)CCC11OCCO1

InChI

InChI=1S/C21H27N5O4/c27-20(26-11-6-21(7-12-26)28-13-14-29-21)19-23-18(24-30-19)16-5-8-22-17(15-16)25-9-3-1-2-4-10-25/h5,8,15H,1-4,6-7,9-14H2

InChI Key

WCDDVRUIPDUKIF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27608944

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.114

Distribution Coefficient, logD

3.107

Water Solubility, LogSw

-3.19

Polar Surface Area

75.296

Acid Dissociation Constant (pKa)

24.12

Base Dissociation Constant (pKb)

5.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

P642-0975 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 P642-0975 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P642-0975?
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What is the minimum amount of P642-0975 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P642-0975
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P642-0975
  • 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 P642-0975 available by request