S579-0599 Screening compound: 1-benzyl-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4,5,6,7,7a-hexahydro-2H-indol-2-one

S579-0599 Screening compound: 1-benzyl-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4,5,6,7,7a-hexahydro-2H-indol-2-one
S579-0599 Screening compound: 1-benzyl-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4,5,6,7,7a-hexahydro-2H-indol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0599
1-benzyl-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4,5,6,7,7a-hexahydro-2H-indol-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

S579-0599

Molecular Formula

C23H31N3O2 (C23 H31 N3 O2)

Compound Name

1-benzyl-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4,5,6,7,7a-hexahydro-2H-indol-2-one

IUPAC name

1-benzyl-3-[2-(4-methyl-14-diazepan-1-yl)-2-oxoethyl]-245677a-hexahydro-1H-indol-2-one

SMILES

CN(CCC1)CCN1C(CC1=C(CCCC2)C2N(Cc2ccccc2)C1=O)=O

InChI

InChI=1S/C23H31N3O2/c1-24-12-7-13-25(15-14-24)22(27)16-20-19-10-5-6-11-21(19)26(23(20)28)17-18-8-3-2-4-9-18/h2-4,8-9,21H,5-7,10-17H2,1H3/t21-/m1/s1

InChI Key

NLLWKHOOEMWBCD-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD31974481

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.229

Distribution Coefficient, logD

0.790

Water Solubility, LogSw

-2.31

Polar Surface Area

36.181

Acid Dissociation Constant (pKa)

19.44

Base Dissociation Constant (pKb)

8.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.52

S579-0599 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S579-0599 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0599?
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What is the minimum amount of S579-0599 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0599
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0599
  • 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 S579-0599 available by request