S535-0311 Screening compound: 3-(3-methoxyphenyl)-1-{4-[(pyrrolidin-1-yl)methyl]azepan-1-yl}propan-1-one

S535-0311 Screening compound: 3-(3-methoxyphenyl)-1-{4-[(pyrrolidin-1-yl)methyl]azepan-1-yl}propan-1-one
S535-0311 Screening compound: 3-(3-methoxyphenyl)-1-{4-[(pyrrolidin-1-yl)methyl]azepan-1-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S535-0311
3-(3-methoxyphenyl)-1-{4-[(pyrrolidin-1-yl)methyl]azepan-1-yl}propan-1-one

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

S535-0311

Molecular Formula

C21H32N2O2 (C21 H32 N2 O2)

Compound Name

3-(3-methoxyphenyl)-1-{4-[(pyrrolidin-1-yl)methyl]azepan-1-yl}propan-1-one

IUPAC name

3-(3-methoxyphenyl)-1-{4-[(pyrrolidin-1-yl)methyl]azepan-1-yl}propan-1-one

SMILES

COc1cccc(CCC(N2CCC(CN3CCCC3)CCC2)=O)c1

InChI

InChI=1S/C21H32N2O2/c1-25-20-8-4-6-18(16-20)9-10-21(24)23-14-5-7-19(11-15-23)17-22-12-2-3-13-22/h4,6,8,16,19H,2-3,5,7,9-15,17H2,1H3/t19-/m1/s1

InChI Key

ALRKDZVPNYFVAD-LJQANCHMSA-N

MDL Number (MFCD)

MFCD30466566

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.079

Distribution Coefficient, logD

-0.045

Water Solubility, LogSw

-3.23

Polar Surface Area

28.333

Acid Dissociation Constant (pKa)

23.24

Base Dissociation Constant (pKb)

10.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

S535-0311 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S535-0311 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S535-0311?
Check Price and Availability of S535-0311, 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 S535-0311 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S535-0311
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S535-0311
  • 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 S535-0311 available by request