S411-0095 Screening compound: 4-ethyl-N-(3-fluoro-4-methylphenyl)-9-oxo-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

S411-0095 Screening compound: 4-ethyl-N-(3-fluoro-4-methylphenyl)-9-oxo-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
S411-0095 Screening compound: 4-ethyl-N-(3-fluoro-4-methylphenyl)-9-oxo-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S411-0095
4-ethyl-N-(3-fluoro-4-methylphenyl)-9-oxo-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazoline-6-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

S411-0095

Molecular Formula

C21H22FN3O2 (C21 H22 FN3 O2)

Compound Name

4-ethyl-N-(3-fluoro-4-methylphenyl)-9-oxo-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

IUPAC name

4-ethyl-N-(3-fluoro-4-methylphenyl)-9-oxo-1H2H3H3aH4H9H-pyrrolo[21-b]quinazoline-6-carboxamide

SMILES

CCN(C1N2CCC1)c(cc(cc1)C(Nc3cc(F)c(C)cc3)=O)c1C2=O

InChI

InChI=1S/C21H22FN3O2/c1-3-24-18-11-14(20(26)23-15-8-6-13(2)17(22)12-15)7-9-16(18)21(27)25-10-4-5-19(24)25/h6-9,11-12,19H,3-5,10H2,1-2H3,(H,23,26)/t19-/m1/s1

InChI Key

WLYVTYRQRHTWCW-LJQANCHMSA-N

MDL Number (MFCD)

MFCD29004672

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.42

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

3.563

Distribution Coefficient, logD

3.563

Water Solubility, LogSw

-3.78

Polar Surface Area

41.704

Acid Dissociation Constant (pKa)

10.60

Base Dissociation Constant (pKb)

0.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

S411-0095 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 S411-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S411-0095?
Check Price and Availability of S411-0095, 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 S411-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S411-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S411-0095
  • 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 S411-0095 available by request