S893-0868 Screening compound: 3-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-1-methyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

S893-0868 Screening compound: 3-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-1-methyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
S893-0868 Screening compound: 3-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-1-methyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S893-0868
3-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-1-methyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

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

S893-0868

Molecular Formula

C18H27N5O (C18 H27 N5 O)

Compound Name

3-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-pyrrolidinyl}-1-methyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

IUPAC name

1-ethyl-3-methyl-4-[(2-{1-methyl-1H4H6H7H-pyrano[43-c]pyrazol-3-yl}pyrrolidin-1-yl)methyl]-1H-pyrazole

SMILES

CCn1nc(C)c(CN(CCC2)C2c2nn(C)c3c2COCC3)c1

InChI

InChI=1S/C18H27N5O/c1-4-23-11-14(13(2)19-23)10-22-8-5-6-17(22)18-15-12-24-9-7-16(15)21(3)20-18/h11,17H,4-10,12H2,1-3H3/t17-/m0/s1

InChI Key

NJPDHBMRXLCUFI-KRWDZBQOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.920

Distribution Coefficient, logD

-7.383

Water Solubility, LogSw

-0.68

Polar Surface Area

42.125

Acid Dissociation Constant (pKa)

23.50

Base Dissociation Constant (pKb)

15.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

S893-0868 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S893-0868 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S893-0868?
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What is the minimum amount of S893-0868 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S893-0868
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S893-0868
  • 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 S893-0868 available by request