S582-0636 Screening compound: 2-(azepan-1-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)acetamide

S582-0636 Screening compound: 2-(azepan-1-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)acetamide
S582-0636 Screening compound: 2-(azepan-1-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S582-0636
2-(azepan-1-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)acetamide

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

S582-0636

Molecular Formula

C22H29N5O2 (C22 H29 N5 O2)

Compound Name

2-(azepan-1-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-3-yl}methyl)acetamide

IUPAC name

2-(azepan-1-yl)-N-({1-oxo-2-[(pyridin-3-yl)methyl]-1H2H3H4H-pyrrolo[12-a]pyrazin-3-yl}methyl)acetamide

SMILES

O=C(CN1CCCCCC1)NCC(Cn1c2ccc1)N(Cc1cnccc1)C2=O

InChI

InChI=1S/C22H29N5O2/c28-21(17-25-10-3-1-2-4-11-25)24-14-19-16-26-12-6-8-20(26)22(29)27(19)15-18-7-5-9-23-13-18/h5-9,12-13,19H,1-4,10-11,14-17H2,(H,24,28)/t19-/m0/s1

InChI Key

SLWMVSNALZPRPJ-IBGZPJMESA-N

MDL Number (MFCD)

MFCD31983004

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.564

Distribution Coefficient, logD

0.776

Water Solubility, LogSw

-1.58

Polar Surface Area

56.537

Acid Dissociation Constant (pKa)

14.77

Base Dissociation Constant (pKb)

8.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S582-0636 in Drug Discovery

Included in Screening Libraries

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

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S582-0636 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S582-0636?
Check Price and Availability of S582-0636, 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 S582-0636 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S582-0636
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S582-0636
  • 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 S582-0636 available by request