8018-4221 Screening compound: 2-amino-4,4-bis[(2-hydroxyethyl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

8018-4221 Screening compound: 2-amino-4,4-bis[(2-hydroxyethyl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
8018-4221 Screening compound: 2-amino-4,4-bis[(2-hydroxyethyl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-4221
2-amino-4,4-bis[(2-hydroxyethyl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

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

8018-4221

Molecular Formula

C20H24N4O5S2 (C20 H24 N4 O5 S2)

Compound Name

2-amino-4,4-bis[(2-hydroxyethyl)sulfanyl]-6-(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

IUPAC name

2-amino-44-bis[(2-hydroxyethyl)sulfanyl]-6-(345-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-15-dicarbonitrile

SMILES

COc1cc(C(C2(C(N=C3N)(SCCO)SCCO)C#N)C23C#N)cc(OC)c1OC

InChI

InChI=1S/C20H24N4O5S2/c1-27-13-8-12(9-14(28-2)15(13)29-3)16-18(10-21)17(23)24-20(30-6-4-25,31-7-5-26)19(16,18)11-22/h8-9,16,25-26H,4-7H2,1-3H3,(H2,23,24)

InChI Key

RTRCUKIDCOIZQI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07658658

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.856

Distribution Coefficient, logD

-1.449

Water Solubility, LogSw

-1.53

Polar Surface Area

119.948

Acid Dissociation Constant (pKa)

15.07

Base Dissociation Constant (pKb)

9.70

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

55.00

8018-4221 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8018-4221 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-4221?
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What is the minimum amount of 8018-4221 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-4221
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-4221
  • 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 8018-4221 available by request