S413-0337 Screening compound: 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one

S413-0337 Screening compound: 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazolin-12-one
S413-0337 Screening compound: 3-[4-(3-methoxyphenyl)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 S413-0337
3-[4-(3-methoxyphenyl)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

S413-0337

Molecular Formula

C26H32N4O3 (C26 H32 N4 O3)

Compound Name

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

IUPAC name

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

SMILES

CN(C1N2CCCCC1)c(cc(cc1)C(N(CC3)CCN3c3cc(OC)ccc3)=O)c1C2=O

InChI

InChI=1S/C26H32N4O3/c1-27-23-17-19(10-11-22(23)26(32)30-12-5-3-4-9-24(27)30)25(31)29-15-13-28(14-16-29)20-7-6-8-21(18-20)33-2/h6-8,10-11,17-18,24H,3-5,9,12-16H2,1-2H3/t24-/m0/s1

InChI Key

CWNUSIWQJINWOH-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD29004727

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.991

Distribution Coefficient, logD

2.991

Water Solubility, LogSw

-3.30

Polar Surface Area

46.072

Acid Dissociation Constant (pKa)

25.86

Base Dissociation Constant (pKb)

2.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.20

S413-0337 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S413-0337 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S413-0337?
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What is the minimum amount of S413-0337 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S413-0337
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S413-0337
  • 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 S413-0337 available by request