E971-0108 Screening compound: 4'-{[(3-methoxyphenyl)methyl]sulfanyl}-1'H-spiro[cyclohexane-1,2'-quinazoline]

E971-0108 Screening compound: 4'-{[(3-methoxyphenyl)methyl]sulfanyl}-1'H-spiro[cyclohexane-1,2'-quinazoline]
E971-0108 Screening compound: 4'-{[(3-methoxyphenyl)methyl]sulfanyl}-1'H-spiro[cyclohexane-1,2'-quinazoline] alternative view

Chemical Structure Depiction of ChemDiv screening compound E971-0108
4'-{[(3-methoxyphenyl)methyl]sulfanyl}-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

E971-0108

Molecular Formula

C21H24N2OS (C21 H24 N2 OS)

Compound Name

4'-{[(3-methoxyphenyl)methyl]sulfanyl}-1'H-spiro[cyclohexane-1,2'-quinazoline]

IUPAC name

4'-{[(3-methoxyphenyl)methyl]sulfanyl}-1'H-spiro[cyclohexane-12'-quinazoline]

SMILES

COc1cccc(CSC2=NC3(CCCCC3)Nc3c2cccc3)c1

InChI

InChI=1S/C21H24N2OS/c1-24-17-9-7-8-16(14-17)15-25-20-18-10-3-4-11-19(18)22-21(23-20)12-5-2-6-13-21/h3-4,7-11,14,22H,2,5-6,12-13,15H2,1H3

InChI Key

SIZKXLRRLYRWLP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08569010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.5

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.098

Distribution Coefficient, logD

5.097

Water Solubility, LogSw

-4.77

Polar Surface Area

27.585

Acid Dissociation Constant (pKa)

18.71

Base Dissociation Constant (pKb)

1.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

E971-0108 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E971-0108 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E971-0108?
Check Price and Availability of E971-0108, 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 E971-0108 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E971-0108
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E971-0108
  • 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 E971-0108 available by request