S039-3202 Screening compound: 7-(5-bromo-2-fluorobenzyl)-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
Chemical Structure Depiction of ChemDiv screening compound S039-3202
7-(5-bromo-2-fluorobenzyl)-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-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
S039-3202
Molecular Formula
C19H22BrFN4O2 (C19 H22 BrFN4 O2)
Compound Name
7-(5-bromo-2-fluorobenzyl)-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
IUPAC name
7-[(5-bromo-2-fluorophenyl)methyl]-2-(morpholin-4-yl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one
SMILES
O=C1NC(N2CCOCC2)=NC2=C1CCN(Cc(cc(cc1)Br)c1F)CC2
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
437.31
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
3.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
2.389
Distribution Coefficient, logD
2.114
Water Solubility, LogSw
-2.97
Polar Surface Area
49.708
Acid Dissociation Constant (pKa)
9.69
Base Dissociation Constant (pKb)
7.34
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
47.37
S039-3202 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)
PI3K-Targeted Library (17255 compounds)
PPI Helix Turn 3D-Mimetics Library (71298 compounds)
Protein-Protein Interaction Library (218420 compounds)
Akt-Targeted Library (14764 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Inhibitors of beta-Catenin Signaling (7445 compounds)
Included in 1.7M Stock Database
- Cancer
- Female
- Congenital
- Skin
- Antiviral
- Infections
- Immune system
- Cancer
- Digestive system
- Respiratory tract
- Otorhinolaryngologic
- Male
- Female
- Hemic and lymphatic
- Skin
- Digestive system
- Respiratory tract
- Male
- Female
- Hemic and lymphatic
- Skin
- Kinases
- Kinases
- Kinases
- PPI modulators
- PPI modulators
- Mimetics
- Cyclic compounds
References: we are preparing a list of scientific research reports with S039-3202 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)