S021-1033 Screening compound: 2-phenyl-6-{[5-(trifluoromethyl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
Chemical Structure Depiction of ChemDiv screening compound S021-1033
2-phenyl-6-{[5-(trifluoromethyl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-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
S021-1033
Molecular Formula
C21H15F3N4O2S (C21 H15 F3 N4 O2 S)
Compound Name
2-phenyl-6-{[5-(trifluoromethyl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
IUPAC name
5-phenyl-12-[5-(trifluoromethyl)thiophene-2-carbonyl]-26712-tetraazatricyclo[7.4.0.0^{37}]trideca-1(9)24-trien-8-one
SMILES
O=C(c1ccc(C(F)(F)F)s1)N(CC1)CC(N=C2N3NC(c4ccccc4)=C2)=C1C3=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
444.44
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
3.524
Distribution Coefficient, logD
3.524
Water Solubility, LogSw
-3.67
Polar Surface Area
57.812
Acid Dissociation Constant (pKa)
11.02
Base Dissociation Constant (pKb)
-1.15
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
19.00
S021-1033 in Drug Discovery
Included in Screening Libraries
Antiviral Library (67538 compounds)
Bcl2-PPI Inhibitors Library (12246 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
GPCR Targeted Library (31838 compounds)
KRAS-Targeted Library (16000 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein-Protein Interaction Library (218420 compounds)
SmartTM Library (51161 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
New Agro Library (44492 compounds)
Included in 1.7M Stock Database
- Antiviral
- Infections
- Immune system
- Cancer
- Hemic and lymphatic
- Musculoskeletal
- Respiratory tract
- Nervous system
- Congenital
- Skin
- Metabolic
- Endocrine
- Cancer
- Digestive system
- Respiratory tract
- Otorhinolaryngologic
- PPI modulators
- Receptor's ligands
- PPI modulators
- PPI modulators
- GPCR
- Kinases
- Mimetics
- Cyclic compounds
- Agro
References: we are preparing a list of scientific research reports with S021-1033 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)