S413-0511 Screening compound: N-[(2,3-dimethoxyphenyl)methyl]-5-ethyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

S413-0511 Screening compound: N-[(2,3-dimethoxyphenyl)methyl]-5-ethyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
S413-0511 Screening compound: N-[(2,3-dimethoxyphenyl)methyl]-5-ethyl-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 S413-0511
N-[(2,3-dimethoxyphenyl)methyl]-5-ethyl-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

S413-0511

Molecular Formula

C25H31N3O4 (C25 H31 N3 O4)

Compound Name

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

IUPAC name

N-[(23-dimethoxyphenyl)methyl]-5-ethyl-12-oxo-5H5aH6H7H8H9H10H12H-azepino[21-b]quinazoline-3-carboxamide

SMILES

CCN(C1N2CCCCC1)c(cc(cc1)C(NCc(cccc3OC)c3OC)=O)c1C2=O

InChI

InChI=1S/C25H31N3O4/c1-4-27-20-15-17(12-13-19(20)25(30)28-14-7-5-6-11-22(27)28)24(29)26-16-18-9-8-10-21(31-2)23(18)32-3/h8-10,12-13,15,22H,4-7,11,14,16H2,1-3H3,(H,26,29)/t22-/m0/s1

InChI Key

VZXLZYMVGZDQFV-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD29004816

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.679

Distribution Coefficient, logD

3.679

Water Solubility, LogSw

-3.87

Polar Surface Area

58.339

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

-0.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

S413-0511 in Drug Discovery

Included in Screening Libraries

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

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 S413-0511 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S413-0511?
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What is the minimum amount of S413-0511 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S413-0511
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S413-0511
  • 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 S413-0511 available by request