S531-0035 Screening compound: N-[(furan-2-yl)methyl]-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
Chemical Structure Depiction of ChemDiv screening compound S531-0035
N-[(furan-2-yl)methyl]-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
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
S531-0035
Molecular Formula
C13H13N3O3 (C13 H13 N3 O3)
Compound Name
N-[(furan-2-yl)methyl]-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
IUPAC name
N-[(furan-2-yl)methyl]-1-oxo-1H2H3H4H-pyrrolo[12-a]pyrazine-3-carboxamide
SMILES
O=C(C(Cn1c2ccc1)NC2=O)NCc1ccco1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
259.26
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
2.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
0.618
Distribution Coefficient, logD
0.618
Water Solubility, LogSw
-1.39
Polar Surface Area
60.265
Acid Dissociation Constant (pKa)
12.54
Base Dissociation Constant (pKb)
-2.30
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
23.08
S531-0035 in Drug Discovery
Included in Screening Libraries
3D-Fragment Library (4274 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Protein-Protein Interaction Library (218420 compounds)
Soluble Diversity Library (15920 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Included in 1.7M Stock Database
- 3D
- Fragments
- Cyclic compounds
- PPI modulators
References: we are preparing a list of scientific research reports with S531-0035 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)