S413-0355 Screening compound: N-(2-chloro-4-methylphenyl)-5-ethyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

S413-0355 Screening compound: N-(2-chloro-4-methylphenyl)-5-ethyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
S413-0355 Screening compound: N-(2-chloro-4-methylphenyl)-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 S413-0355
N-(2-chloro-4-methylphenyl)-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

S413-0355

Molecular Formula

C23H26ClN3O2 (C23 H26 ClN3 O2)

Compound Name

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

IUPAC name

N-(2-chloro-4-methylphenyl)-5-ethyl-12-oxo-5H5aH6H7H8H9H10H12H-azepino[21-b]quinazoline-3-carboxamide

SMILES

CCN(C1N2CCCCC1)c(cc(cc1)C(Nc(ccc(C)c3)c3Cl)=O)c1C2=O

InChI

InChI=1S/C23H26ClN3O2/c1-3-26-20-14-16(22(28)25-19-11-8-15(2)13-18(19)24)9-10-17(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

PSOVZRCNAANQQA-NRFANRHFSA-N

MDL Number (MFCD)

MFCD29004732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.93

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

4.794

Distribution Coefficient, logD

4.794

Water Solubility, LogSw

-4.81

Polar Surface Area

40.972

Acid Dissociation Constant (pKa)

10.60

Base Dissociation Constant (pKb)

0.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.10

S413-0355 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 S413-0355 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S413-0355?
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What is the minimum amount of S413-0355 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S413-0355
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S413-0355
  • 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 S413-0355 available by request