S466-0455 Screening compound: N~1~-(2-ethyl-6-methylphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide

S466-0455 Screening compound: N~1~-(2-ethyl-6-methylphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide
S466-0455 Screening compound: N~1~-(2-ethyl-6-methylphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S466-0455
N~1~-(2-ethyl-6-methylphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide

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

S466-0455

Molecular Formula

C23H28N4O2 (C23 H28 N4 O2)

Compound Name

N~1~-(2-ethyl-6-methylphenyl)-2-(2-methyl-11-oxo-5,6,7,8,9,11-hexahydro-1H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-1-yl)acetamide

IUPAC name

N-(2-ethyl-6-methylphenyl)-2-{5-methyl-2-oxo-148-triazatricyclo[7.5.0.0^{37}]tetradeca-3(7)58-trien-4-yl}acetamide

SMILES

CCc(cccc1C)c1NC(Cn(c(C)c1)c2c1N=C(CCCCC1)N1C2=O)=O

InChI

InChI=1S/C23H28N4O2/c1-4-17-10-8-9-15(2)21(17)25-20(28)14-27-16(3)13-18-22(27)23(29)26-12-7-5-6-11-19(26)24-18/h8-10,13H,4-7,11-12,14H2,1-3H3,(H,25,28)

InChI Key

QCMRHODYYLKGKG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010841

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.155

Distribution Coefficient, logD

3.155

Water Solubility, LogSw

-3.03

Polar Surface Area

50.036

Acid Dissociation Constant (pKa)

12.31

Base Dissociation Constant (pKb)

-3.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.50

S466-0455 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S466-0455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S466-0455?
Check Price and Availability of S466-0455, 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 S466-0455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S466-0455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S466-0455
  • 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 S466-0455 available by request