8018-9954 Screening compound: N-{3-cyano-4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-pyrrol-2-yl}-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetamide

8018-9954 Screening compound: N-{3-cyano-4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-pyrrol-2-yl}-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetamide
8018-9954 Screening compound: N-{3-cyano-4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-pyrrol-2-yl}-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-9954
N-{3-cyano-4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-pyrrol-2-yl}-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetamide

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

8018-9954

Molecular Formula

C16H21N5OS2 (C16 H21 N5 OS2)

Compound Name

N-{3-cyano-4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-pyrrol-2-yl}-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]acetamide

IUPAC name

N-{3-cyano-4-methyl-5-[2-(methylsulfanyl)ethyl]-1H-pyrrol-2-yl}-2-[(45-dimethyl-1H-imidazol-2-yl)sulfanyl]acetamide

SMILES

Cc1c(CCSC)[nH]c(NC(CSc2nc(C)c(C)[nH]2)=O)c1C#N

InChI

InChI=1S/C16H21N5OS2/c1-9-12(7-17)15(20-13(9)5-6-23-4)21-14(22)8-24-16-18-10(2)11(3)19-16/h20H,5-6,8H2,1-4H3,(H,18,19)(H,21,22)

InChI Key

GMNPKGWIFICMCQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09063557

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.792

Distribution Coefficient, logD

1.496

Water Solubility, LogSw

-2.23

Polar Surface Area

71.177

Acid Dissociation Constant (pKa)

7.47

Base Dissociation Constant (pKb)

6.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.80

8018-9954 in Drug Discovery

Included in Screening Libraries

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8018-9954 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-9954?
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What is the minimum amount of 8018-9954 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-9954
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-9954
  • 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 8018-9954 available by request