4643-0180 Screening compound: 1,3-diphenyl-4-[4-(propan-2-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

4643-0180 Screening compound: 1,3-diphenyl-4-[4-(propan-2-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
4643-0180 Screening compound: 1,3-diphenyl-4-[4-(propan-2-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4643-0180
1,3-diphenyl-4-[4-(propan-2-yloxy)phenyl]-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

4643-0180

Molecular Formula

C27H25N3O2S (C27 H25 N3 O2 S)

Compound Name

1,3-diphenyl-4-[4-(propan-2-yloxy)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

13-diphenyl-4-[4-(propan-2-yloxy)phenyl]-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CC(C)Oc1ccc(C(c2c(N3)n(-c4ccccc4)nc2-c2ccccc2)SCC3=O)cc1

InChI

InChI=1S/C27H25N3O2S/c1-18(2)32-22-15-13-20(14-16-22)26-24-25(19-9-5-3-6-10-19)29-30(21-11-7-4-8-12-21)27(24)28-23(31)17-33-26/h3-16,18,26H,17H2,1-2H3,(H,28,31)/t26-/m1/s1

InChI Key

DBTGCHOIUAQEOV-AREMUKBSSA-N

MDL Number (MFCD)

MFCD03297264

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.592

Distribution Coefficient, logD

5.592

Water Solubility, LogSw

-5.50

Polar Surface Area

46.147

Acid Dissociation Constant (pKa)

13.82

Base Dissociation Constant (pKb)

-3.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.50

4643-0180 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 4643-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4643-0180?
Check Price and Availability of 4643-0180, 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 4643-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4643-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4643-0180
  • 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 4643-0180 available by request