S893-0734 Screening compound: 3-[1-(3,5-difluorobenzyl)-2-pyrrolidinyl]-1-methyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

S893-0734 Screening compound: 3-[1-(3,5-difluorobenzyl)-2-pyrrolidinyl]-1-methyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
S893-0734 Screening compound: 3-[1-(3,5-difluorobenzyl)-2-pyrrolidinyl]-1-methyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S893-0734
3-[1-(3,5-difluorobenzyl)-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

S893-0734

Molecular Formula

C18H21F2N3O (C18 H21 F2 N3 O)

Compound Name

3-[1-(3,5-difluorobenzyl)-2-pyrrolidinyl]-1-methyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

IUPAC name

1-[(35-difluorophenyl)methyl]-2-{1-methyl-1H4H6H7H-pyrano[43-c]pyrazol-3-yl}pyrrolidine

SMILES

Cn1nc(C2N(Cc3cc(F)cc(F)c3)CCC2)c2c1CCOC2

InChI

InChI=1S/C18H21F2N3O/c1-22-16-4-6-24-11-15(16)18(21-22)17-3-2-5-23(17)10-12-7-13(19)9-14(20)8-12/h7-9,17H,2-6,10-11H2,1H3/t17-/m0/s1

InChI Key

JNHKYRWPYDGEFY-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD31956844

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.38

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.534

Distribution Coefficient, logD

-0.818

Water Solubility, LogSw

-2.28

Polar Surface Area

27.270

Acid Dissociation Constant (pKa)

23.50

Base Dissociation Constant (pKb)

10.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S893-0734 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 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 S893-0734 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S893-0734?
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What is the minimum amount of S893-0734 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S893-0734
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S893-0734
  • 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 S893-0734 available by request