S812-4140 Screening compound: 5-cyclopropyl-3-{9-phenyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1H-pyrazole

S812-4140 Screening compound: 5-cyclopropyl-3-{9-phenyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1H-pyrazole
S812-4140 Screening compound: 5-cyclopropyl-3-{9-phenyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S812-4140
5-cyclopropyl-3-{9-phenyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-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

S812-4140

Molecular Formula

C20H21N5O (C20 H21 N5 O)

Compound Name

5-cyclopropyl-3-{9-phenyl-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carbonyl}-1H-pyrazole

IUPAC name

5-cyclopropyl-3-{9-phenyl-5H6H7H8H9H-imidazo[12-a][14]diazepine-8-carbonyl}-1H-pyrazole

SMILES

O=C(c1n[nH]c(C2CC2)c1)N(CCCn1c2ncc1)C2c1ccccc1

InChI

InChI=1S/C20H21N5O/c26-20(17-13-16(22-23-17)14-7-8-14)25-11-4-10-24-12-9-21-19(24)18(25)15-5-2-1-3-6-15/h1-3,5-6,9,12-14,18H,4,7-8,10-11H2,(H,22,23)/t18-/m1/s1

InChI Key

IMOKOOZNYPGXQT-GOSISDBHSA-N

MDL Number (MFCD)

MFCD30460370

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.880

Distribution Coefficient, logD

2.873

Water Solubility, LogSw

-3.18

Polar Surface Area

51.716

Acid Dissociation Constant (pKa)

7.89

Base Dissociation Constant (pKb)

5.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

S812-4140 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with S812-4140 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S812-4140?
Check Price and Availability of S812-4140, 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 S812-4140 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S812-4140
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S812-4140
  • 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 S812-4140 available by request