D057-0077 Screening compound: (5'Z)-2-phenyl-5'-(2-thienylmethylene)-1,10b-dihydro-2'H-spiro[pyrazolo[1,5-c][1,3]benzoxazine-5,4'-[1,3]thiazolidin]-2'-one

D057-0077 Screening compound: (5'Z)-2-phenyl-5'-(2-thienylmethylene)-1,10b-dihydro-2'H-spiro[pyrazolo[1,5-c][1,3]benzoxazine-5,4'-[1,3]thiazolidin]-2'-one
D057-0077 Screening compound: (5'Z)-2-phenyl-5'-(2-thienylmethylene)-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 D057-0077
(5'Z)-2-phenyl-5'-(2-thienylmethylene)-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

D057-0077

Molecular Formula

C23H17N3O2S2 (C23 H17 N3 O2 S2)

Compound Name

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

IUPAC name

(2Z)-4'-phenyl-2-[(thiophen-2-yl)methylidene]-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\c1cccs1

InChI

InChI=1S/C23H17N3O2S2/c27-22-24-23(21(30-22)13-16-9-6-12-29-16)26-19(17-10-4-5-11-20(17)28-23)14-18(25-26)15-7-2-1-3-8-15/h1-13,19H,14H2,(H,24,27)

InChI Key

ISXHUJBSSGHPKK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05840818

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.373

Distribution Coefficient, logD

5.369

Water Solubility, LogSw

-5.79

Polar Surface Area

47.684

Acid Dissociation Constant (pKa)

9.40

Base Dissociation Constant (pKb)

-0.08

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

13.00

D057-0077 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Immunological Library (6760 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D057-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D057-0077?
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What is the minimum amount of D057-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D057-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D057-0077
  • 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 D057-0077 available by request