D066-0037 Screening compound: 3-hydroxy-1-(propan-2-yl)-4-(4-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D066-0037 Screening compound: 3-hydroxy-1-(propan-2-yl)-4-(4-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D066-0037 Screening compound: 3-hydroxy-1-(propan-2-yl)-4-(4-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D066-0037
3-hydroxy-1-(propan-2-yl)-4-(4-propoxyphenyl)-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

D066-0037

Molecular Formula

C18H23N3O3S (C18 H23 N3 O3 S)

Compound Name

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

IUPAC name

3-hydroxy-1-(propan-2-yl)-4-(4-propoxyphenyl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CCCOc1ccc(C(c2c(N3)n(C(C)C)nc2O)SCC3=O)cc1

InChI

InChI=1S/C18H23N3O3S/c1-4-9-24-13-7-5-12(6-8-13)16-15-17(19-14(22)10-25-16)21(11(2)3)20-18(15)23/h5-8,11,16H,4,9-10H2,1-3H3,(H,19,22)(H,20,23)/t16-/m1/s1

InChI Key

SPGOCVIMUAHYKV-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD04029631

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.301

Distribution Coefficient, logD

2.659

Water Solubility, LogSw

-3.40

Polar Surface Area

63.827

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.40

D066-0037 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

BRD4 Targeted Library (4534 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Epigenetics Focused Set (26518 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Others
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D066-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D066-0037?
Check Price and Availability of D066-0037, 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 D066-0037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D066-0037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D066-0037
  • 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 D066-0037 available by request