P218-3553 Screening compound: 1,3-dimethyl-7-(2-oxo-2-{2-[3-(trifluoromethyl)phenyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

P218-3553 Screening compound: 1,3-dimethyl-7-(2-oxo-2-{2-[3-(trifluoromethyl)phenyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
P218-3553 Screening compound: 1,3-dimethyl-7-(2-oxo-2-{2-[3-(trifluoromethyl)phenyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound P218-3553
1,3-dimethyl-7-(2-oxo-2-{2-[3-(trifluoromethyl)phenyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

P218-3553

Molecular Formula

C23H22F3N7O3 (C23 H22 F3 N7 O3)

Compound Name

1,3-dimethyl-7-(2-oxo-2-{2-[3-(trifluoromethyl)phenyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

13-dimethyl-7-(2-oxo-2-{2-[3-(trifluoromethyl)phenyl]-4H5H6H7H8H-pyrazolo[15-a][14]diazepin-5-yl}ethyl)-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(CC(N3Cc4cc(-c5cccc(C(F)(F)F)c5)nn4CCC3)=O)cn1)C2=O

InChI

InChI=1S/C23H22F3N7O3/c1-29-20-19(21(35)30(2)22(29)36)32(13-27-20)12-18(34)31-7-4-8-33-16(11-31)10-17(28-33)14-5-3-6-15(9-14)23(24,25)26/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3

InChI Key

FXNNRTWIFMRIAH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31984404

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.857

Distribution Coefficient, logD

1.857

Water Solubility, LogSw

-2.23

Polar Surface Area

72.883

Acid Dissociation Constant (pKa)

17.39

Base Dissociation Constant (pKb)

3.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.78

P218-3553 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with P218-3553 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P218-3553?
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What is the minimum amount of P218-3553 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P218-3553
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P218-3553
  • 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 P218-3553 available by request