8013-2991 Screening compound: (2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl{[(3-methylphenyl)carbamoyl]methyl}azanium

8013-2991 Screening compound: (2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl{[(3-methylphenyl)carbamoyl]methyl}azanium
8013-2991 Screening compound: (2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl{[(3-methylphenyl)carbamoyl]methyl}azanium alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2991
(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl{[(3-methylphenyl)carbamoyl]methyl}azanium

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

8013-2991

Molecular Formula

C22H29N4O2S (C22 H29 N4 O2 S)

Compound Name

(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl{[(3-methylphenyl)carbamoyl]methyl}azanium

IUPAC name

(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)dimethyl{[(3-methylphenyl)carbamoyl]methyl}azanium

SMILES

Cc1cccc(NC(C[N+](C)(C)CCSc2nc(C)cc(COC)c2C#N)=O)c1

InChI

InChI=1S/C22H28N4O2S/c1-16-7-6-8-19(11-16)25-21(27)14-26(3,4)9-10-29-22-20(13-23)18(15-28-5)12-17(2)24-22/h6-8,11-12H,9-10,14-15H2,1-5H3/p+1

InChI Key

BTLMATVPJQDJHB-UHFFFAOYSA-O

MDL Number (MFCD)

MFCD03764306

Chemical and Physical Properties

Saltdata

Cl-

Molecular Weight

413.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.006

Distribution Coefficient, logD

3.006

Water Solubility, LogSw

-3.09

Polar Surface Area

57.485

Acid Dissociation Constant (pKa)

11.72

Base Dissociation Constant (pKb)

0.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

8013-2991 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-2991 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2991?
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What is the minimum amount of 8013-2991 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2991
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2991
  • 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 8013-2991 available by request