S812-0457 Screening compound: 4-{9-cyclopentyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-pyrazole

S812-0457 Screening compound: 4-{9-cyclopentyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-pyrazole
S812-0457 Screening compound: 4-{9-cyclopentyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S812-0457
4-{9-cyclopentyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1-methyl-1H-pyrazole

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

S812-0457

Molecular Formula

C17H23N5O (C17 H23 N5 O)

Compound Name

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

IUPAC name

4-{9-cyclopentyl-5H6H7H8H9H-imidazo[12-a][14]diazepine-8-carbonyl}-1-methyl-1H-pyrazole

SMILES

Cn1ncc(C(N2C(C3CCCC3)c3nccn3CCC2)=O)c1

InChI

InChI=1S/C17H23N5O/c1-20-12-14(11-19-20)17(23)22-9-4-8-21-10-7-18-16(21)15(22)13-5-2-3-6-13/h7,10-13,15H,2-6,8-9H2,1H3/t15-/m0/s1

InChI Key

QJOSRGNOBUWCSH-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30468201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

313.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.076

Distribution Coefficient, logD

1.062

Water Solubility, LogSw

-1.14

Polar Surface Area

44.070

Acid Dissociation Constant (pKa)

24.86

Base Dissociation Constant (pKb)

5.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

58.82

S812-0457 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S812-0457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S812-0457?
Check Price and Availability of S812-0457, 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 S812-0457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S812-0457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S812-0457
  • 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 S812-0457 available by request