S971-1167 Screening compound: 7-(4-bromo-3-methylbenzoyl)-1-methyl-7-azaspiro[3.5]nonan-1-ol

S971-1167 Screening compound: 7-(4-bromo-3-methylbenzoyl)-1-methyl-7-azaspiro[3.5]nonan-1-ol
S971-1167 Screening compound: 7-(4-bromo-3-methylbenzoyl)-1-methyl-7-azaspiro[3.5]nonan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S971-1167
7-(4-bromo-3-methylbenzoyl)-1-methyl-7-azaspiro[3.5]nonan-1-ol

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

S971-1167

Molecular Formula

C17H22BrNO2 (C17 H22 BrNO2)

Compound Name

7-(4-bromo-3-methylbenzoyl)-1-methyl-7-azaspiro[3.5]nonan-1-ol

IUPAC name

7-(4-bromo-3-methylbenzoyl)-1-methyl-7-azaspiro[3.5]nonan-1-ol

SMILES

CC(CC1)(C1(CC1)CCN1C(c(cc1)cc(C)c1Br)=O)O

InChI

InChI=1S/C17H22BrNO2/c1-12-11-13(3-4-14(12)18)15(20)19-9-7-17(8-10-19)6-5-16(17,2)21/h3-4,11,21H,5-10H2,1-2H3/t16-/m0/s1

InChI Key

KKDHXIJMQSORKD-INIZCTEOSA-N

MDL Number (MFCD)

MFCD32231153

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.27

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.923

Distribution Coefficient, logD

2.923

Water Solubility, LogSw

-2.82

Polar Surface Area

32.463

Acid Dissociation Constant (pKa)

15.76

Base Dissociation Constant (pKb)

-1.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.82

S971-1167 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Crystallographic and 19F NMR fragment-libraries (624 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S971-1167 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S971-1167?
Check Price and Availability of S971-1167, 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 S971-1167 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S971-1167
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S971-1167
  • 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 S971-1167 available by request