6085-0128 Screening compound: 3,3-dimethyl-6-[(2-oxo-2-phenylethyl)sulfanyl]-8-(pyrrolidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

6085-0128 Screening compound: 3,3-dimethyl-6-[(2-oxo-2-phenylethyl)sulfanyl]-8-(pyrrolidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
6085-0128 Screening compound: 3,3-dimethyl-6-[(2-oxo-2-phenylethyl)sulfanyl]-8-(pyrrolidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 6085-0128
3,3-dimethyl-6-[(2-oxo-2-phenylethyl)sulfanyl]-8-(pyrrolidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

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

6085-0128

Molecular Formula

C23H25N3O2S (C23 H25 N3 O2 S)

Compound Name

3,3-dimethyl-6-[(2-oxo-2-phenylethyl)sulfanyl]-8-(pyrrolidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

IUPAC name

33-dimethyl-6-[(2-oxo-2-phenylethyl)sulfanyl]-8-(pyrrolidin-1-yl)-1H3H4H-pyrano[34-c]pyridine-5-carbonitrile

SMILES

CC(C)(Cc1c2C#N)OCc1c(N1CCCC1)nc2SCC(c1ccccc1)=O

InChI

InChI=1S/C23H25N3O2S/c1-23(2)12-17-18(13-24)22(29-15-20(27)16-8-4-3-5-9-16)25-21(19(17)14-28-23)26-10-6-7-11-26/h3-5,8-9H,6-7,10-12,14-15H2,1-2H3

InChI Key

VSIQRRPVGRMJLL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01944372

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.867

Distribution Coefficient, logD

4.867

Water Solubility, LogSw

-4.84

Polar Surface Area

50.386

Acid Dissociation Constant (pKa)

18.59

Base Dissociation Constant (pKb)

-0.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.50

6085-0128 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6085-0128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6085-0128?
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What is the minimum amount of 6085-0128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6085-0128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6085-0128
  • 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 6085-0128 available by request