G946-0431 Screening compound: 7-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-10-propyldibenzo[b,f][1,4]thiazepin-11(10H)-one

G946-0431 Screening compound: 7-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-10-propyldibenzo[b,f][1,4]thiazepin-11(10H)-one
G946-0431 Screening compound: 7-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-10-propyldibenzo[b,f][1,4]thiazepin-11(10H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G946-0431
7-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-10-propyldibenzo[b,f][1,4]thiazepin-11(10H)-one

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

G946-0431

Molecular Formula

C28H29N3O2S (C28 H29 N3 O2 S)

Compound Name

7-[5-(1-adamantyl)-1,2,4-oxadiazol-3-yl]-10-propyldibenzo[b,f][1,4]thiazepin-11(10H)-one

IUPAC name

5-[5-(adamantan-1-yl)-124-oxadiazol-3-yl]-9-propyl-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-10-one

SMILES

CCCN(c(ccc(-c1noc(C2(CC(C3)C4)CC4CC3C2)n1)c1)c1Sc1c2cccc1)C2=O

InChI

InChI=1S/C28H29N3O2S/c1-2-9-31-22-8-7-20(13-24(22)34-23-6-4-3-5-21(23)26(31)32)25-29-27(33-30-25)28-14-17-10-18(15-28)12-19(11-17)16-28/h3-8,13,17-19H,2,9-12,14-16H2,1H3

InChI Key

WZGGLMDZGSRZBY-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.62

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

8.161

Distribution Coefficient, logD

8.161

Water Solubility, LogSw

-5.75

Polar Surface Area

47.090

Acid Dissociation Constant (pKa)

25.02

Base Dissociation Constant (pKb)

-3.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.40

G946-0431 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with G946-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G946-0431?
Check Price and Availability of G946-0431, 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 G946-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G946-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G946-0431
  • 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 G946-0431 available by request