S513-0659 Screening compound: 1-benzyl-N-methyl-7-oxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]azepane-2-carboxamide

S513-0659 Screening compound: 1-benzyl-N-methyl-7-oxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]azepane-2-carboxamide
S513-0659 Screening compound: 1-benzyl-N-methyl-7-oxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]azepane-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S513-0659
1-benzyl-N-methyl-7-oxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]azepane-2-carboxamide

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

S513-0659

Molecular Formula

C23H32N4O2 (C23 H32 N4 O2)

Compound Name

1-benzyl-N-methyl-7-oxo-N-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]azepane-2-carboxamide

IUPAC name

1-benzyl-N-methyl-7-oxo-N-[2-(135-trimethyl-1H-pyrazol-4-yl)ethyl]azepane-2-carboxamide

SMILES

Cc1c(CCN(C)C(C(CCCC2)N(Cc3ccccc3)C2=O)=O)c(C)nn1C

InChI

InChI=1S/C23H32N4O2/c1-17-20(18(2)26(4)24-17)14-15-25(3)23(29)21-12-8-9-13-22(28)27(21)16-19-10-6-5-7-11-19/h5-7,10-11,21H,8-9,12-16H2,1-4H3/t21-/m0/s1

InChI Key

BPGKFBDMRQFRIW-NRFANRHFSA-N

MDL Number (MFCD)

MFCD31990536

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.783

Distribution Coefficient, logD

1.782

Water Solubility, LogSw

-1.98

Polar Surface Area

47.948

Acid Dissociation Constant (pKa)

20.62

Base Dissociation Constant (pKb)

4.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.17

S513-0659 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S513-0659 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S513-0659?
Check Price and Availability of S513-0659, 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 S513-0659 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S513-0659
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S513-0659
  • 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 S513-0659 available by request