E971-0003 Screening compound: 4'-(methylthio)-1'H-spiro[cyclohexane-1,2'-quinazoline]

E971-0003 Screening compound: 4'-(methylthio)-1'H-spiro[cyclohexane-1,2'-quinazoline]
E971-0003 Screening compound: 4'-(methylthio)-1'H-spiro[cyclohexane-1,2'-quinazoline] alternative view

Chemical Structure Depiction of ChemDiv screening compound E971-0003
4'-(methylthio)-1'H-spiro[cyclohexane-1,2'-quinazoline]

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

E971-0003

Molecular Formula

C14H18N2S (C14 H18 N2 S)

Compound Name

4'-(methylthio)-1'H-spiro[cyclohexane-1,2'-quinazoline]

IUPAC name

4'-(methylsulfanyl)-1'H-spiro[cyclohexane-12'-quinazoline]

SMILES

CSC1=NC2(CCCCC2)Nc2c1cccc2

InChI

InChI=1S/C14H18N2S/c1-17-13-11-7-3-4-8-12(11)15-14(16-13)9-5-2-6-10-14/h3-4,7-8,15H,2,5-6,9-10H2,1H3

InChI Key

AUHWMZXNYQIGNC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14933922

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

246.38

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

3.564

Distribution Coefficient, logD

3.564

Water Solubility, LogSw

-3.84

Polar Surface Area

20.313

Acid Dissociation Constant (pKa)

18.45

Base Dissociation Constant (pKb)

1.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

E971-0003 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Akt-Targeted Library (14764 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E971-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E971-0003?
Check Price and Availability of E971-0003, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E971-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E971-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E971-0003
  • 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 E971-0003 available by request