E971-0452 Screening compound: N-(2-chloro-4-methylphenyl)-2-{1'H-spiro[cycloheptane-1,2'-quinazoline]sulfanyl}acetamide

E971-0452 Screening compound: N-(2-chloro-4-methylphenyl)-2-{1'H-spiro[cycloheptane-1,2'-quinazoline]sulfanyl}acetamide
E971-0452 Screening compound: N-(2-chloro-4-methylphenyl)-2-{1'H-spiro[cycloheptane-1,2'-quinazoline]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E971-0452
N-(2-chloro-4-methylphenyl)-2-{1'H-spiro[cycloheptane-1,2'-quinazoline]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

E971-0452

Molecular Formula

C23H26ClN3OS (C23 H26 ClN3 OS)

Compound Name

N-(2-chloro-4-methylphenyl)-2-{1'H-spiro[cycloheptane-1,2'-quinazoline]sulfanyl}acetamide

IUPAC name

N-(2-chloro-4-methylphenyl)-2-{1'H-spiro[cycloheptane-12'-quinazoline]sulfanyl}acetamide

SMILES

Cc(cc1)cc(Cl)c1NC(CSC1=NC2(CCCCCC2)Nc2c1cccc2)=O

InChI

InChI=1S/C23H26ClN3OS/c1-16-10-11-20(18(24)14-16)25-21(28)15-29-22-17-8-4-5-9-19(17)26-23(27-22)12-6-2-3-7-13-23/h4-5,8-11,14,26H,2-3,6-7,12-13,15H2,1H3,(H,25,28)

InChI Key

CUWQHFSPBIBAJO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08569117

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.660

Distribution Coefficient, logD

5.659

Water Solubility, LogSw

-5.74

Polar Surface Area

42.824

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

4.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

E971-0452 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E971-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E971-0452?
Check Price and Availability of E971-0452, 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 E971-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E971-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E971-0452
  • 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 E971-0452 available by request