S413-0259 Screening compound: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

S413-0259 Screening compound: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
S413-0259 Screening compound: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S413-0259
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

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

S413-0259

Molecular Formula

C25H29FN4O2 (C25 H29 FN4 O2)

Compound Name

3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

IUPAC name

3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-5H5aH6H7H8H9H10H12H-azepino[21-b]quinazolin-12-one

SMILES

CN(C1N2CCCCC1)c(cc(cc1)C(N(CC3)CCN3c(cc3)ccc3F)=O)c1C2=O

InChI

InChI=1S/C25H29FN4O2/c1-27-22-17-18(6-11-21(22)25(32)30-12-4-2-3-5-23(27)30)24(31)29-15-13-28(14-16-29)20-9-7-19(26)8-10-20/h6-11,17,23H,2-5,12-16H2,1H3/t23-/m0/s1

InChI Key

JTMLVCBFHOCROC-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD28506597

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.033

Distribution Coefficient, logD

3.033

Water Solubility, LogSw

-3.36

Polar Surface Area

38.528

Acid Dissociation Constant (pKa)

25.86

Base Dissociation Constant (pKb)

1.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

S413-0259 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 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

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

References: we are preparing a list of scientific research reports with S413-0259 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S413-0259?
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What is the minimum amount of S413-0259 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S413-0259
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S413-0259
  • 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 S413-0259 available by request