E522-0111 Screening compound: N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide

E522-0111 Screening compound: N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide
E522-0111 Screening compound: N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E522-0111
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-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

E522-0111

Molecular Formula

C31H39FN4O3 (C31 H39 FN4 O3)

Compound Name

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indole-3-carboxamide

IUPAC name

N-[3-(35-dimethylpiperidin-1-yl)propyl]-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-1H2H3H4H-pyrazino[12-a]indole-3-carboxamide

SMILES

CC1CN(CCCNC(C(C)(Cn(c2c3)c4c3ccc(OC)c4)N(Cc(cccc3)c3F)C2=O)=O)CC(C)C1

InChI

InChI=1S/C31H39FN4O3/c1-21-14-22(2)18-34(17-21)13-7-12-33-30(38)31(3)20-35-27-16-25(39-4)11-10-23(27)15-28(35)29(37)36(31)19-24-8-5-6-9-26(24)32/h5-6,8-11,15-16,21-22H,7,12-14,17-20H2,1-4H3,(H,33,38)

InChI Key

HHKOYBSJPLQXPE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14894502

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.67

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.300

Distribution Coefficient, logD

2.695

Water Solubility, LogSw

-5.37

Polar Surface Area

52.246

Acid Dissociation Constant (pKa)

14.57

Base Dissociation Constant (pKb)

10.00

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

48.40

E522-0111 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Cyclic Ugi PPI Library (9586 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with E522-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E522-0111?
Check Price and Availability of E522-0111, 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 E522-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E522-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E522-0111
  • 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 E522-0111 available by request