D057-0104 Screening compound: (5'Z)-5'-[3-(benzyloxy)benzylidene]-2-phenyl-1,10b-dihydro-2'H-spiro[pyrazolo[1,5-c][1,3]benzoxazine-5,4'-[1,3]thiazolidin]-2'-one

D057-0104 Screening compound: (5'Z)-5'-[3-(benzyloxy)benzylidene]-2-phenyl-1,10b-dihydro-2'H-spiro[pyrazolo[1,5-c][1,3]benzoxazine-5,4'-[1,3]thiazolidin]-2'-one
D057-0104 Screening compound: (5'Z)-5'-[3-(benzyloxy)benzylidene]-2-phenyl-1,10b-dihydro-2'H-spiro[pyrazolo[1,5-c][1,3]benzoxazine-5,4'-[1,3]thiazolidin]-2'-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D057-0104
(5'Z)-5'-[3-(benzyloxy)benzylidene]-2-phenyl-1,10b-dihydro-2'H-spiro[pyrazolo[1,5-c][1,3]benzoxazine-5,4'-[1,3]thiazolidin]-2'-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

D057-0104

Molecular Formula

C32H25N3O3S (C32 H25 N3 O3 S)

Compound Name

(5'Z)-5'-[3-(benzyloxy)benzylidene]-2-phenyl-1,10b-dihydro-2'H-spiro[pyrazolo[1,5-c][1,3]benzoxazine-5,4'-[1,3]thiazolidin]-2'-one

IUPAC name

(2Z)-2-{[3-(benzyloxy)phenyl]methylidene}-4'-phenyl-8'-oxa-5'6'-diazaspiro[14-thiazolidine-37'-tricyclo[7.4.0.0^{26}]tridecane]-1'(13')4'9'11'-tetraen-5-one

SMILES

O=C(NC1(N(C2C3)N=C3c3ccccc3)Oc3c2cccc3)S/C1=C\c1cc(OCc2ccccc2)ccc1

InChI

InChI=1S/C32H25N3O3S/c36-31-33-32(30(39-31)19-23-12-9-15-25(18-23)37-21-22-10-3-1-4-11-22)35-28(26-16-7-8-17-29(26)38-32)20-27(34-35)24-13-5-2-6-14-24/h1-19,28H,20-21H2,(H,33,36)

InChI Key

HSPZSRWGOBYCMP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06649493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.081

Distribution Coefficient, logD

7.074

Water Solubility, LogSw

-6.21

Polar Surface Area

53.893

Acid Dissociation Constant (pKa)

9.17

Base Dissociation Constant (pKb)

-0.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

12.50

D057-0104 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D057-0104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D057-0104?
Check Price and Availability of D057-0104, 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 D057-0104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D057-0104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D057-0104
  • 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 D057-0104 available by request