P991-0297 Screening compound: ethyl 1-[1-(3-bromobenzenesulfonyl)azetidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

P991-0297 Screening compound: ethyl 1-[1-(3-bromobenzenesulfonyl)azetidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
P991-0297 Screening compound: ethyl 1-[1-(3-bromobenzenesulfonyl)azetidin-3-yl]-1H-1,2,3-triazole-4-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound P991-0297
ethyl 1-[1-(3-bromobenzenesulfonyl)azetidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

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

P991-0297

Molecular Formula

C14H15BrN4O4S (C14 H15 BrN4 O4 S)

Compound Name

ethyl 1-[1-(3-bromobenzenesulfonyl)azetidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

IUPAC name

ethyl 1-[1-(3-bromobenzenesulfonyl)azetidin-3-yl]-1H-123-triazole-4-carboxylate

SMILES

CCOC(c1cn(C(C2)CN2S(c2cccc(Br)c2)(=O)=O)nn1)=O

InChI

InChI=1S/C14H15BrN4O4S/c1-2-23-14(20)13-9-19(17-16-13)11-7-18(8-11)24(21,22)12-5-3-4-10(15)6-12/h3-6,9,11H,2,7-8H2,1H3

InChI Key

ALPQXNBWPVNQJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29032339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.27

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.824

Distribution Coefficient, logD

1.824

Water Solubility, LogSw

-2.48

Polar Surface Area

78.907

Acid Dissociation Constant (pKa)

24.62

Base Dissociation Constant (pKb)

-2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.70

P991-0297 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with P991-0297 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P991-0297?
Check Price and Availability of P991-0297, 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 P991-0297 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P991-0297
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P991-0297
  • 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 P991-0297 available by request