S893-0691 Screening compound: 2,2-dimethyl-1-{2-[1-(2-phenoxyethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl]pyrrolidin-1-yl}propan-1-one

S893-0691 Screening compound: 2,2-dimethyl-1-{2-[1-(2-phenoxyethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl]pyrrolidin-1-yl}propan-1-one
S893-0691 Screening compound: 2,2-dimethyl-1-{2-[1-(2-phenoxyethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl]pyrrolidin-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S893-0691
2,2-dimethyl-1-{2-[1-(2-phenoxyethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl]pyrrolidin-1-yl}propan-1-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

S893-0691

Molecular Formula

C23H31N3O3 (C23 H31 N3 O3)

Compound Name

2,2-dimethyl-1-{2-[1-(2-phenoxyethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl]pyrrolidin-1-yl}propan-1-one

IUPAC name

22-dimethyl-1-{2-[1-(2-phenoxyethyl)-1H4H6H7H-pyrano[43-c]pyrazol-3-yl]pyrrolidin-1-yl}propan-1-one

SMILES

CC(C)(C)C(N(CCC1)C1c1nn(CCOc2ccccc2)c2c1COCC2)=O

InChI

InChI=1S/C23H31N3O3/c1-23(2,3)22(27)25-12-7-10-20(25)21-18-16-28-14-11-19(18)26(24-21)13-15-29-17-8-5-4-6-9-17/h4-6,8-9,20H,7,10-16H2,1-3H3/t20-/m0/s1

InChI Key

DEEMGHHVJVAQHP-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD32011018

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.285

Distribution Coefficient, logD

3.285

Water Solubility, LogSw

-3.36

Polar Surface Area

47.130

Acid Dissociation Constant (pKa)

23.50

Base Dissociation Constant (pKb)

-0.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.52

S893-0691 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S893-0691 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S893-0691?
Check Price and Availability of S893-0691, 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 S893-0691 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S893-0691
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S893-0691
  • 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 S893-0691 available by request