S413-0454 Screening compound: 5-ethyl-N-(4-fluoro-3-methylphenyl)-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

S413-0454 Screening compound: 5-ethyl-N-(4-fluoro-3-methylphenyl)-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
S413-0454 Screening compound: 5-ethyl-N-(4-fluoro-3-methylphenyl)-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S413-0454
5-ethyl-N-(4-fluoro-3-methylphenyl)-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-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

S413-0454

Molecular Formula

C23H26FN3O2 (C23 H26 FN3 O2)

Compound Name

5-ethyl-N-(4-fluoro-3-methylphenyl)-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

IUPAC name

5-ethyl-N-(4-fluoro-3-methylphenyl)-12-oxo-5H5aH6H7H8H9H10H12H-azepino[21-b]quinazoline-3-carboxamide

SMILES

CCN(C1N2CCCCC1)c(cc(cc1)C(Nc(cc3)cc(C)c3F)=O)c1C2=O

InChI

InChI=1S/C23H26FN3O2/c1-3-26-20-14-16(22(28)25-17-9-11-19(24)15(2)13-17)8-10-18(20)23(29)27-12-6-4-5-7-21(26)27/h8-11,13-14,21H,3-7,12H2,1-2H3,(H,25,28)/t21-/m0/s1

InChI Key

QBFPKOROSHXTAO-NRFANRHFSA-N

MDL Number (MFCD)

MFCD29004803

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.330

Distribution Coefficient, logD

4.330

Water Solubility, LogSw

-4.25

Polar Surface Area

41.669

Acid Dissociation Constant (pKa)

10.99

Base Dissociation Constant (pKb)

0.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.10

S413-0454 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S413-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S413-0454?
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What is the minimum amount of S413-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S413-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S413-0454
  • 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 S413-0454 available by request