S729-0233 Screening compound: 2-[3-(azepane-1-carbonyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]ethan-1-ol

S729-0233 Screening compound: 2-[3-(azepane-1-carbonyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]ethan-1-ol
S729-0233 Screening compound: 2-[3-(azepane-1-carbonyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]ethan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S729-0233
2-[3-(azepane-1-carbonyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]ethan-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

S729-0233

Molecular Formula

C17H26N4O2 (C17 H26 N4 O2)

Compound Name

2-[3-(azepane-1-carbonyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]ethan-1-ol

IUPAC name

2-[3-(azepane-1-carbonyl)-1-(pyrimidin-2-yl)pyrrolidin-3-yl]ethan-1-ol

SMILES

OCCC(CC1)(CN1c1ncccn1)C(N1CCCCCC1)=O

InChI

InChI=1S/C17H26N4O2/c22-13-7-17(15(23)20-10-3-1-2-4-11-20)6-12-21(14-17)16-18-8-5-9-19-16/h5,8-9,22H,1-4,6-7,10-14H2/t17-/m1/s1

InChI Key

LALPMAYUXPMSSC-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD31994242

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.625

Distribution Coefficient, logD

1.625

Water Solubility, LogSw

-1.57

Polar Surface Area

55.987

Acid Dissociation Constant (pKa)

15.52

Base Dissociation Constant (pKb)

3.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

70.59

S729-0233 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S729-0233 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S729-0233?
Check Price and Availability of S729-0233, 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 S729-0233 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S729-0233
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S729-0233
  • 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 S729-0233 available by request