S812-0445 Screening compound: 2-{9-cyclopentyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-pyrrole

S812-0445 Screening compound: 2-{9-cyclopentyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-pyrrole
S812-0445 Screening compound: 2-{9-cyclopentyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-pyrrole alternative view

Chemical Structure Depiction of ChemDiv screening compound S812-0445
2-{9-cyclopentyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-pyrrole

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

S812-0445

Molecular Formula

C18H24N4O (C18 H24 N4 O)

Compound Name

2-{9-cyclopentyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-pyrrole

IUPAC name

2-{9-cyclopentyl-5H6H7H8H9H-imidazo[12-a][14]diazepine-8-carbonyl}-1-methyl-1H-pyrrole

SMILES

Cn1c(C(N2C(C3CCCC3)c3nccn3CCC2)=O)ccc1

InChI

InChI=1S/C18H24N4O/c1-20-10-4-8-15(20)18(23)22-12-5-11-21-13-9-19-17(21)16(22)14-6-2-3-7-14/h4,8-10,13-14,16H,2-3,5-7,11-12H2,1H3/t16-/m0/s1

InChI Key

LTOURKRCUINFSW-INIZCTEOSA-N

MDL Number (MFCD)

MFCD30459376

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.41

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.631

Distribution Coefficient, logD

2.583

Water Solubility, LogSw

-2.59

Polar Surface Area

31.678

Acid Dissociation Constant (pKa)

24.94

Base Dissociation Constant (pKb)

6.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

S812-0445 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S812-0445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S812-0445?
Check Price and Availability of S812-0445, 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 S812-0445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S812-0445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S812-0445
  • 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 S812-0445 available by request