S021-2166 Screening compound: 4-[2-(2-chlorophenyl)-9-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]-N~1~-ethyl-4-oxo-N~1~-phenylbutanamide

S021-2166 Screening compound: 4-[2-(2-chlorophenyl)-9-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]-N~1~-ethyl-4-oxo-N~1~-phenylbutanamide
S021-2166 Screening compound: 4-[2-(2-chlorophenyl)-9-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]-N~1~-ethyl-4-oxo-N~1~-phenylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S021-2166
4-[2-(2-chlorophenyl)-9-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]-N~1~-ethyl-4-oxo-N~1~-phenylbutanamide

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

S021-2166

Molecular Formula

C27H26ClN5O3 (C27 H26 ClN5 O3)

Compound Name

4-[2-(2-chlorophenyl)-9-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-6(1H)-yl]-N~1~-ethyl-4-oxo-N~1~-phenylbutanamide

IUPAC name

4-[5-(2-chlorophenyl)-8-oxo-26712-tetraazatricyclo[7.4.0.0^{37}]trideca-1(9)24-trien-12-yl]-N-ethyl-4-oxo-N-phenylbutanamide

SMILES

CCN(C(CCC(N(CC1)CC(N=C2N3NC(c(cccc4)c4Cl)=C2)=C1C3=O)=O)=O)c1ccccc1

InChI

InChI=1S/C27H26ClN5O3/c1-2-32(18-8-4-3-5-9-18)26(35)13-12-25(34)31-15-14-20-23(17-31)29-24-16-22(30-33(24)27(20)36)19-10-6-7-11-21(19)28/h3-11,16,30H,2,12-15,17H2,1H3

InChI Key

YDKQWXAFILZQJZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29033106

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.99

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.913

Distribution Coefficient, logD

2.912

Water Solubility, LogSw

-3.67

Polar Surface Area

71.358

Acid Dissociation Constant (pKa)

10.08

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

S021-2166 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S021-2166 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S021-2166?
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What is the minimum amount of S021-2166 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S021-2166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S021-2166
  • 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 S021-2166 available by request