8014-9096 Screening compound: 2-[5'-[4-(acetylamino)phenyl]-1-(2-chlorobenzyl)-2,4',6'-trioxo-1,2,3',3a',4',5',6',6a'-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-3'-yl]acetamide

8014-9096 Screening compound: 2-[5'-[4-(acetylamino)phenyl]-1-(2-chlorobenzyl)-2,4',6'-trioxo-1,2,3',3a',4',5',6',6a'-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-3'-yl]acetamide
8014-9096 Screening compound: 2-[5'-[4-(acetylamino)phenyl]-1-(2-chlorobenzyl)-2,4',6'-trioxo-1,2,3',3a',4',5',6',6a'-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-3'-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-9096
2-[5'-[4-(acetylamino)phenyl]-1-(2-chlorobenzyl)-2,4',6'-trioxo-1,2,3',3a',4',5',6',6a'-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-3'-yl]acetamide

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

8014-9096

Molecular Formula

C30H26ClN5O5 (C30 H26 ClN5 O5)

Compound Name

2-[5'-[4-(acetylamino)phenyl]-1-(2-chlorobenzyl)-2,4',6'-trioxo-1,2,3',3a',4',5',6',6a'-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrol]-3'-yl]acetamide

IUPAC name

2-{1-[(2-chlorophenyl)methyl]-5'-(4-acetamidophenyl)-24'6'-trioxo-123'3'a4'5'6'6'a-octahydro-2'H-spiro[indole-31'-pyrrolo[34-c]pyrrol]-3'-yl}acetamide

SMILES

CC(Nc(cc1)ccc1N(C(C1C2C(c(cccc3)c3N3Cc(cccc4)c4Cl)(C3=O)NC1CC(N)=O)=O)C2=O)=O

InChI

InChI=1S/C30H26ClN5O5/c1-16(37)33-18-10-12-19(13-11-18)36-27(39)25-22(14-24(32)38)34-30(26(25)28(36)40)20-7-3-5-9-23(20)35(29(30)41)15-17-6-2-4-8-21(17)31/h2-13,22,25-26,34H,14-15H2,1H3,(H2,32,38)(H,33,37)

InChI Key

ZALQIYJYTUALPI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820858

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

572.02

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.512

Distribution Coefficient, logD

1.511

Water Solubility, LogSw

-2.86

Polar Surface Area

114.653

Acid Dissociation Constant (pKa)

12.73

Base Dissociation Constant (pKb)

3.98

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

23.33

8014-9096 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8014-9096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-9096?
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What is the minimum amount of 8014-9096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-9096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-9096
  • 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 8014-9096 available by request