D057-0107 Screening compound: (5'Z)-5'-(4-isobutoxy-3-methoxybenzylidene)-2-phenyl-1,10b-dihydro-2'H-spiro[pyrazolo[1,5-c][1,3]benzoxazine-5,4'-[1,3]thiazolidin]-2'-one

D057-0107 Screening compound: (5'Z)-5'-(4-isobutoxy-3-methoxybenzylidene)-2-phenyl-1,10b-dihydro-2'H-spiro[pyrazolo[1,5-c][1,3]benzoxazine-5,4'-[1,3]thiazolidin]-2'-one
D057-0107 Screening compound: (5'Z)-5'-(4-isobutoxy-3-methoxybenzylidene)-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 D057-0107
(5'Z)-5'-(4-isobutoxy-3-methoxybenzylidene)-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

D057-0107

Molecular Formula

C30H29N3O4S (C30 H29 N3 O4 S)

Compound Name

(5'Z)-5'-(4-isobutoxy-3-methoxybenzylidene)-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-methoxy-4-(2-methylpropoxy)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

CC(C)COc(ccc(/C=C(/C(N1)(N(C2C3)N=C3c3ccccc3)Oc3c2cccc3)\SC1=O)c1)c1OC

InChI

InChI=1S/C30H29N3O4S/c1-19(2)18-36-26-14-13-20(15-27(26)35-3)16-28-30(31-29(34)38-28)33-24(22-11-7-8-12-25(22)37-30)17-23(32-33)21-9-5-4-6-10-21/h4-16,19,24H,17-18H2,1-3H3,(H,31,34)

InChI Key

LAGUSBCYBQTGIY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06649491

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.824

Distribution Coefficient, logD

6.817

Water Solubility, LogSw

-5.71

Polar Surface Area

61.882

Acid Dissociation Constant (pKa)

9.17

Base Dissociation Constant (pKb)

-0.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.70

D057-0107 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 D057-0107 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D057-0107?
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What is the minimum amount of D057-0107 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D057-0107
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D057-0107
  • 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 D057-0107 available by request