S060-0147 Screening compound: 2-(dimethylamino)-4-oxo-N~7~-phenethyl-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

S060-0147 Screening compound: 2-(dimethylamino)-4-oxo-N~7~-phenethyl-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide
S060-0147 Screening compound: 2-(dimethylamino)-4-oxo-N~7~-phenethyl-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S060-0147
2-(dimethylamino)-4-oxo-N~7~-phenethyl-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-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

S060-0147

Molecular Formula

C19H25N5O2 (C19 H25 N5 O2)

Compound Name

2-(dimethylamino)-4-oxo-N~7~-phenethyl-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

IUPAC name

2-(dimethylamino)-4-oxo-N-(2-phenylethyl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepine-7-carboxamide

SMILES

CN(C)C(N1)=NC(CCN(CC2)C(NCCc3ccccc3)=O)=C2C1=O

InChI

InChI=1S/C19H25N5O2/c1-23(2)18-21-16-10-13-24(12-9-15(16)17(25)22-18)19(26)20-11-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,20,26)(H,21,22,25)

InChI Key

HXDRXDDSDGJDPT-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.019

Distribution Coefficient, logD

1.002

Water Solubility, LogSw

-1.92

Polar Surface Area

64.052

Acid Dissociation Constant (pKa)

8.79

Base Dissociation Constant (pKb)

1.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.11

S060-0147 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S060-0147 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S060-0147?
Check Price and Availability of S060-0147, 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 S060-0147 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S060-0147
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S060-0147
  • 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 S060-0147 available by request