S466-0478 Screening compound: 1-{2-[4-(4-fluorophenyl)piperazino]-2-oxoethyl}-2-methyl-1,5,6,7,8,9-hexahydro-11H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-11-one

S466-0478 Screening compound: 1-{2-[4-(4-fluorophenyl)piperazino]-2-oxoethyl}-2-methyl-1,5,6,7,8,9-hexahydro-11H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-11-one
S466-0478 Screening compound: 1-{2-[4-(4-fluorophenyl)piperazino]-2-oxoethyl}-2-methyl-1,5,6,7,8,9-hexahydro-11H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-11-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S466-0478
1-{2-[4-(4-fluorophenyl)piperazino]-2-oxoethyl}-2-methyl-1,5,6,7,8,9-hexahydro-11H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-11-one

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

S466-0478

Molecular Formula

C24H28FN5O2 (C24 H28 FN5 O2)

Compound Name

1-{2-[4-(4-fluorophenyl)piperazino]-2-oxoethyl}-2-methyl-1,5,6,7,8,9-hexahydro-11H-pyrrolo[3',2':4,5]pyrimido[1,2-a]azepin-11-one

IUPAC name

4-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-5-methyl-148-triazatricyclo[7.5.0.0^{37}]tetradeca-3(7)58-trien-2-one

SMILES

Cc1cc(N=C(CCCCC2)N2C2=O)c2n1CC(N(CC1)CCN1c(cc1)ccc1F)=O

InChI

InChI=1S/C24H28FN5O2/c1-17-15-20-23(24(32)29-10-4-2-3-5-21(29)26-20)30(17)16-22(31)28-13-11-27(12-14-28)19-8-6-18(25)7-9-19/h6-9,15H,2-5,10-14,16H2,1H3

InChI Key

MAXYMJLXGLBWQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29011098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.222

Distribution Coefficient, logD

2.222

Water Solubility, LogSw

-2.64

Polar Surface Area

47.935

Acid Dissociation Constant (pKa)

20.24

Base Dissociation Constant (pKb)

5.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

S466-0478 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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
  • Female
  • Congenital
  • Skin
  • Cancer
  • Hemic and lymphatic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S466-0478 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S466-0478?
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What is the minimum amount of S466-0478 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S466-0478
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S466-0478
  • 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 S466-0478 available by request