E530-0062 Screening compound: (2'S,3S,7a'R)-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide

E530-0062 Screening compound: (2'S,3S,7a'R)-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
E530-0062 Screening compound: (2'S,3S,7a'R)-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E530-0062
(2'S,3S,7a'R)-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide

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

E530-0062

Molecular Formula

C22H20F3N3O2 (C22 H20 F3 N3 O2)

Compound Name

(2'S,3S,7a'R)-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide

IUPAC name

(2'S3S7'aR)-2-oxo-N-[3-(trifluoromethyl)phenyl]-11'22'5'6'7'7'a-octahydrospiro[indole-33'-pyrrolizine]-2'-carboxamide

SMILES

O=C([C@@H]1[C@](c(cccc2)c2N2)(C2=O)N(CCC2)[C@H]2C1)Nc1cccc(C(F)(F)F)c1

InChI

InChI=1S/C22H20F3N3O2/c23-22(24,25)13-5-3-6-14(11-13)26-19(29)17-12-15-7-4-10-28(15)21(17)16-8-1-2-9-18(16)27-20(21)30/h1-3,5-6,8-9,11,15,17H,4,7,10,12H2,(H,26,29)(H,27,30)/t15-,17+,21+/m0/s1

InChI Key

ZZKQJUKBPXSOSS-LUQKVYGDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.052

Distribution Coefficient, logD

4.041

Water Solubility, LogSw

-4.19

Polar Surface Area

51.868

Acid Dissociation Constant (pKa)

8.99

Base Dissociation Constant (pKb)

4.16

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

36.36

E530-0062 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with E530-0062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E530-0062?
Check Price and Availability of E530-0062, 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 E530-0062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E530-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E530-0062
  • 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 E530-0062 available by request