8013-1798 Screening compound: 5'-benzyl-3'-methyl-1-[(2Z)-3-phenylprop-2-en-1-yl]-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione

8013-1798 Screening compound: 5'-benzyl-3'-methyl-1-[(2Z)-3-phenylprop-2-en-1-yl]-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione
8013-1798 Screening compound: 5'-benzyl-3'-methyl-1-[(2Z)-3-phenylprop-2-en-1-yl]-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1798
5'-benzyl-3'-methyl-1-[(2Z)-3-phenylprop-2-en-1-yl]-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione

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

8013-1798

Molecular Formula

C30H27N3O3 (C30 H27 N3 O3)

Compound Name

5'-benzyl-3'-methyl-1-[(2Z)-3-phenylprop-2-en-1-yl]-3a',6a'-dihydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'(1H,3'H,5'H)-trione

IUPAC name

5'-benzyl-3'-methyl-1-[(2Z)-3-phenylprop-2-en-1-yl]-123'3'a4'5'6'6'a-octahydro-2'H-spiro[indole-31'-pyrrolo[34-c]pyrrole]-24'6'-trione

SMILES

CC(C(C1C(N2Cc3ccccc3)=O)C2=O)NC1(c(cccc1)c1N1C/C=C\c2ccccc2)C1=O

InChI

InChI=1S/C30H27N3O3/c1-20-25-26(28(35)33(27(25)34)19-22-13-6-3-7-14-22)30(31-20)23-16-8-9-17-24(23)32(29(30)36)18-10-15-21-11-4-2-5-12-21/h2-17,20,25-26,31H,18-19H2,1H3

InChI Key

OURVWVSOGZDWRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03763554

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.383

Distribution Coefficient, logD

4.380

Water Solubility, LogSw

-4.46

Polar Surface Area

57.986

Acid Dissociation Constant (pKa)

15.82

Base Dissociation Constant (pKb)

5.12

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

23.33

8013-1798 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8013-1798 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1798?
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What is the minimum amount of 8013-1798 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1798
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1798
  • 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 8013-1798 available by request