S413-0158 Screening compound: N-benzyl-5-methyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide

S413-0158 Screening compound: N-benzyl-5-methyl-12-oxo-5H,5aH,6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxamide
S413-0158 Screening compound: N-benzyl-5-methyl-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 S413-0158
N-benzyl-5-methyl-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

S413-0158

Molecular Formula

C22H25N3O2 (C22 H25 N3 O2)

Compound Name

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

IUPAC name

N-benzyl-5-methyl-12-oxo-5H5aH6H7H8H9H10H12H-azepino[21-b]quinazoline-3-carboxamide

SMILES

CN(C1N2CCCCC1)c(cc(cc1)C(NCc3ccccc3)=O)c1C2=O

InChI

InChI=1S/C22H25N3O2/c1-24-19-14-17(21(26)23-15-16-8-4-2-5-9-16)11-12-18(19)22(27)25-13-7-3-6-10-20(24)25/h2,4-5,8-9,11-12,14,20H,3,6-7,10,13,15H2,1H3,(H,23,26)/t20-/m0/s1

InChI Key

GHYFHZKZWAHFTQ-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD28506402

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.46

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

2.916

Distribution Coefficient, logD

2.916

Water Solubility, LogSw

-3.56

Polar Surface Area

43.033

Acid Dissociation Constant (pKa)

13.09

Base Dissociation Constant (pKb)

-0.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

S413-0158 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 S413-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S413-0158?
Check Price and Availability of S413-0158, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S413-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S413-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S413-0158
  • 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 S413-0158 available by request