S579-0750 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

S579-0750 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
S579-0750 Screening compound: 2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S579-0750
2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]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

S579-0750

Molecular Formula

C26H27FN4O2 (C26 H27 FN4 O2)

Compound Name

2-{1-[(4-fluorophenyl)methyl]-2-oxo-2,4,5,6,7,7a-hexahydro-1H-indol-3-yl}-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

IUPAC name

2-{1-[(4-fluorophenyl)methyl]-2-oxo-245677a-hexahydro-1H-indol-3-yl}-N-[(1-methyl-1H-13-benzodiazol-2-yl)methyl]acetamide

SMILES

Cn1c(cccc2)c2nc1CNC(CC1=C(CCCC2)C2N(Cc(cc2)ccc2F)C1=O)=O

InChI

InChI=1S/C26H27FN4O2/c1-30-23-9-5-3-7-21(23)29-24(30)15-28-25(32)14-20-19-6-2-4-8-22(19)31(26(20)33)16-17-10-12-18(27)13-11-17/h3,5,7,9-13,22H,2,4,6,8,14-16H2,1H3,(H,28,32)/t22-/m0/s1

InChI Key

HNAYWAKDUUJBKF-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD31989303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.423

Distribution Coefficient, logD

3.420

Water Solubility, LogSw

-3.73

Polar Surface Area

52.439

Acid Dissociation Constant (pKa)

11.75

Base Dissociation Constant (pKb)

5.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.62

S579-0750 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

MCL1 Targeted Library (12200 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:
  • Nervous system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S579-0750 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S579-0750?
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What is the minimum amount of S579-0750 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S579-0750
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S579-0750
  • 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 S579-0750 available by request