S513-0118 Screening compound: 1-methyl-7-{4-[(4-methylphenyl)methyl]piperazine-1-carbonyl}azepan-2-one

S513-0118 Screening compound: 1-methyl-7-{4-[(4-methylphenyl)methyl]piperazine-1-carbonyl}azepan-2-one
S513-0118 Screening compound: 1-methyl-7-{4-[(4-methylphenyl)methyl]piperazine-1-carbonyl}azepan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S513-0118
1-methyl-7-{4-[(4-methylphenyl)methyl]piperazine-1-carbonyl}azepan-2-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

S513-0118

Molecular Formula

C20H29N3O2 (C20 H29 N3 O2)

Compound Name

1-methyl-7-{4-[(4-methylphenyl)methyl]piperazine-1-carbonyl}azepan-2-one

IUPAC name

1-methyl-7-{4-[(4-methylphenyl)methyl]piperazine-1-carbonyl}azepan-2-one

SMILES

Cc1ccc(CN(CC2)CCN2C(C(CCCC2)N(C)C2=O)=O)cc1

InChI

InChI=1S/C20H29N3O2/c1-16-7-9-17(10-8-16)15-22-11-13-23(14-12-22)20(25)18-5-3-4-6-19(24)21(18)2/h7-10,18H,3-6,11-15H2,1-2H3/t18-/m0/s1

InChI Key

VMULBPPAVVLWNL-SFHVURJKSA-N

MDL Number (MFCD)

MFCD30466478

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.507

Distribution Coefficient, logD

1.427

Water Solubility, LogSw

-1.91

Polar Surface Area

37.205

Acid Dissociation Constant (pKa)

21.81

Base Dissociation Constant (pKb)

6.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

S513-0118 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S513-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S513-0118?
Check Price and Availability of S513-0118, 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 S513-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S513-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S513-0118
  • 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 S513-0118 available by request