S513-0631 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-benzyl-7-oxoazepane-2-carboxamide

S513-0631 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-benzyl-7-oxoazepane-2-carboxamide
S513-0631 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-benzyl-7-oxoazepane-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S513-0631
N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-benzyl-7-oxoazepane-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

S513-0631

Molecular Formula

C22H24N2O4 (C22 H24 N2 O4)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-benzyl-7-oxoazepane-2-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-1-benzyl-7-oxoazepane-2-carboxamide

SMILES

O=C(C(CCCC1)N(Cc2ccccc2)C1=O)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C22H24N2O4/c25-21-9-5-4-8-18(24(21)14-16-6-2-1-3-7-16)22(26)23-13-17-10-11-19-20(12-17)28-15-27-19/h1-3,6-7,10-12,18H,4-5,8-9,13-15H2,(H,23,26)/t18-/m0/s1

InChI Key

MLDYPRQOXYOFJQ-SFHVURJKSA-N

MDL Number (MFCD)

MFCD31989466

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.604

Distribution Coefficient, logD

2.604

Water Solubility, LogSw

-2.96

Polar Surface Area

58.508

Acid Dissociation Constant (pKa)

14.10

Base Dissociation Constant (pKb)

0.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

S513-0631 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 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

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

References: we are preparing a list of scientific research reports with S513-0631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S513-0631?
Check Price and Availability of S513-0631, 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 S513-0631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S513-0631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S513-0631
  • 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 S513-0631 available by request