5545-0061 Screening compound: 1-cyclohexyl-3-hydroxy-4-(3-nitrophenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

5545-0061 Screening compound: 1-cyclohexyl-3-hydroxy-4-(3-nitrophenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
5545-0061 Screening compound: 1-cyclohexyl-3-hydroxy-4-(3-nitrophenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5545-0061
1-cyclohexyl-3-hydroxy-4-(3-nitrophenyl)-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

5545-0061

Molecular Formula

C18H20N4O4S (C18 H20 N4 O4 S)

Compound Name

1-cyclohexyl-3-hydroxy-4-(3-nitrophenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-cyclohexyl-3-hydroxy-4-(3-nitrophenyl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

[O-][N+](c1cccc(C(c2c(N3)n(C4CCCCC4)nc2O)SCC3=O)c1)=O

InChI

InChI=1S/C18H20N4O4S/c23-14-10-27-16(11-5-4-8-13(9-11)22(25)26)15-17(19-14)21(20-18(15)24)12-6-2-1-3-7-12/h4-5,8-9,12,16H,1-3,6-7,10H2,(H,19,23)(H,20,24)/t16-/m1/s1

InChI Key

HICMTOVVJSFNBN-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD03666687

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.150

Distribution Coefficient, logD

2.508

Water Solubility, LogSw

-3.31

Polar Surface Area

89.020

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

5545-0061 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 5545-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5545-0061?
Check Price and Availability of 5545-0061, 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 5545-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5545-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5545-0061
  • 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 5545-0061 available by request