P221-0444 Screening compound: 2-[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-indole
Chemical Structure Depiction of ChemDiv screening compound P221-0444
2-[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-indole
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
P221-0444
Molecular Formula
C20H18N4OS (C20 H18 N4 OS)
Compound Name
2-[2-(thiophen-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-indole
IUPAC name
2-[2-(thiophen-2-yl)-4H5H6H7H8H-pyrazolo[15-a][14]diazepine-5-carbonyl]-1H-indole
SMILES
O=C(c1cc(cccc2)c2[nH]1)N1Cc2cc(-c3cccs3)nn2CCC1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
362.46
Hydrogen Bond Acceptors Count
3.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
3.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
3.904
Distribution Coefficient, logD
3.904
Water Solubility, LogSw
-4.11
Polar Surface Area
40.785
Acid Dissociation Constant (pKa)
15.12
Base Dissociation Constant (pKb)
-1.60
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
20.00
P221-0444 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
Allosteric Kinases Inhibitors Library (23117 compounds)
Antiviral Library (67538 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
GPCR Targeted Library (31838 compounds)
Indole Derivatives (10091 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein-Protein Interaction Library (218420 compounds)
SmartTM Library (51161 compounds)
Alpha-Helix Mimetics Library (25899 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Epitranscriptome Focused Small Molecule Library (20952 compounds)
Recognition Elements PPI Library (24135 compounds)
Included in 1.7M Stock Database
- Cancer
- Female
- Congenital
- Skin
- Antiviral
- Infections
- Immune system
- Musculoskeletal
- Respiratory tract
- Nervous system
- Congenital
- Skin
- Metabolic
- Endocrine
- Nervous system
- Hemic and lymphatic
- Congenital
- Metabolic
- Kinases
- GPCR
- Receptor's ligands
- PPI modulators
- PPI modulators
- PPI modulators
- Epigenetic
- PPI modulators
- Cyclic compounds
- Mimetics
- Mimetics
- Cyclic compounds
- Mimetics
References: we are preparing a list of scientific research reports with P221-0444 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)