5545-0098 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-methoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

5545-0098 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-methoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
5545-0098 Screening compound: 1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-methoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5545-0098
1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-methoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-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

5545-0098

Molecular Formula

C20H25N3O4S (C20 H25 N3 O4 S)

Compound Name

1-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-(4-methoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-(22-dimethyloxan-4-yl)-3-hydroxy-4-(4-methoxyphenyl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CC(C)(C1)OCCC1n(c(N1)c2C(c(cc3)ccc3OC)SCC1=O)nc2O

InChI

InChI=1S/C20H25N3O4S/c1-20(2)10-13(8-9-27-20)23-18-16(19(25)22-23)17(28-11-15(24)21-18)12-4-6-14(26-3)7-5-12/h4-7,13,17H,8-11H2,1-3H3,(H,21,24)(H,22,25)

InChI Key

UESGTTXTMGLRPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03665090

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.574

Distribution Coefficient, logD

1.932

Water Solubility, LogSw

-2.85

Polar Surface Area

70.382

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

5545-0098 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

KRAS-Targeted Library (16000 compounds)

Nucleoside Mimetics Library (2197 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Antiviral
  • Infections
  • Cancer
  • Immune system
Targets:
  • Kinases
  • Kinases
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 5545-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5545-0098?
Check Price and Availability of 5545-0098, 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 5545-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5545-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5545-0098
  • 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 5545-0098 available by request