S411-0681 Screening compound: N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide

S411-0681 Screening compound: N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide
S411-0681 Screening compound: N-[(3,4-dimethylphenyl)methyl]-4-methyl-9-oxo-1H,2H,3H,3aH,4H,9H-pyrrolo[2,1-b]quinazoline-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S411-0681
N-[(3,4-dimethylphenyl)methyl]-4-methyl-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

S411-0681

Molecular Formula

C22H25N3O2 (C22 H25 N3 O2)

Compound Name

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

IUPAC name

N-[(34-dimethylphenyl)methyl]-4-methyl-9-oxo-1H2H3H3aH4H9H-pyrrolo[21-b]quinazoline-6-carboxamide

SMILES

Cc1c(C)cc(CNC(c(cc2)cc(N(C)C3N4CCC3)c2C4=O)=O)cc1

InChI

InChI=1S/C22H25N3O2/c1-14-6-7-16(11-15(14)2)13-23-21(26)17-8-9-18-19(12-17)24(3)20-5-4-10-25(20)22(18)27/h6-9,11-12,20H,4-5,10,13H2,1-3H3,(H,23,26)/t20-/m1/s1

InChI Key

KJHRTVZPMYPTGM-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD29004689

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

2.977

Distribution Coefficient, logD

2.977

Water Solubility, LogSw

-3.30

Polar Surface Area

43.068

Acid Dissociation Constant (pKa)

13.09

Base Dissociation Constant (pKb)

-1.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

S411-0681 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 S411-0681 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S411-0681?
Check Price and Availability of S411-0681, 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 S411-0681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S411-0681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S411-0681
  • 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 S411-0681 available by request