S812-3558 Screening compound: 3-fluoro-4-{9-propyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}pyridine

S812-3558 Screening compound: 3-fluoro-4-{9-propyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}pyridine
S812-3558 Screening compound: 3-fluoro-4-{9-propyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}pyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound S812-3558
3-fluoro-4-{9-propyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}pyridine

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

S812-3558

Molecular Formula

C16H19FN4O (C16 H19 FN4 O)

Compound Name

3-fluoro-4-{9-propyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}pyridine

IUPAC name

3-fluoro-4-{9-propyl-5H6H7H8H9H-imidazo[12-a][14]diazepine-8-carbonyl}pyridine

SMILES

CCCC(c1nccn1CCC1)N1C(c(ccnc1)c1F)=O

InChI

InChI=1S/C16H19FN4O/c1-2-4-14-15-19-7-10-20(15)8-3-9-21(14)16(22)12-5-6-18-11-13(12)17/h5-7,10-11,14H,2-4,8-9H2,1H3

InChI Key

BVJHWYHTSCDYGE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30460352

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

302.35

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.854

Distribution Coefficient, logD

1.844

Water Solubility, LogSw

-1.83

Polar Surface Area

38.444

Acid Dissociation Constant (pKa)

25.77

Base Dissociation Constant (pKb)

5.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.75

S812-3558 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S812-3558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S812-3558?
Check Price and Availability of S812-3558, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S812-3558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S812-3558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S812-3558
  • 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 S812-3558 available by request