S413-0300 Screening compound: ethyl 4-{5-ethyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-amido}piperidine-1-carboxylate

S413-0300 Screening compound: ethyl 4-{5-ethyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-amido}piperidine-1-carboxylate
S413-0300 Screening compound: ethyl 4-{5-ethyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-amido}piperidine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound S413-0300
ethyl 4-{5-ethyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-amido}piperidine-1-carboxylate

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

S413-0300

Molecular Formula

C24H34N4O4 (C24 H34 N4 O4)

Compound Name

ethyl 4-{5-ethyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-amido}piperidine-1-carboxylate

IUPAC name

ethyl 4-{5-ethyl-12-oxo-5H5aH6H7H8H9H10H12H-azepino[21-b]quinazoline-3-amido}piperidine-1-carboxylate

SMILES

CCN(C1N2CCCCC1)c(cc(cc1)C(NC(CC3)CCN3C(OCC)=O)=O)c1C2=O

InChI

InChI=1S/C24H34N4O4/c1-3-27-20-16-17(9-10-19(20)23(30)28-13-7-5-6-8-21(27)28)22(29)25-18-11-14-26(15-12-18)24(31)32-4-2/h9-10,16,18,21H,3-8,11-15H2,1-2H3,(H,25,29)/t21-/m0/s1

InChI Key

BPRUSXQYNMMJKZ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD29004719

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.924

Distribution Coefficient, logD

2.924

Water Solubility, LogSw

-3.49

Polar Surface Area

65.497

Acid Dissociation Constant (pKa)

16.22

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

S413-0300 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

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

Eccentric PPI Library (11937 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S413-0300 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S413-0300?
Check Price and Availability of S413-0300, 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 S413-0300 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S413-0300
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S413-0300
  • 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 S413-0300 available by request