C800-0692 Screening compound: 2-({2,3-dimethyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indol-3-yl}formamido)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}acetamide

C800-0692 Screening compound: 2-({2,3-dimethyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indol-3-yl}formamido)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}acetamide
C800-0692 Screening compound: 2-({2,3-dimethyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indol-3-yl}formamido)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C800-0692
2-({2,3-dimethyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indol-3-yl}formamido)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}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

C800-0692

Molecular Formula

C25H28N4O3S (C25 H28 N4 O3 S)

Compound Name

2-({2,3-dimethyl-1-oxo-1H,2H,3H,4H-pyrazino[1,2-a]indol-3-yl}formamido)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}acetamide

IUPAC name

2-({23-dimethyl-1-oxo-1H2H3H4H-pyrazino[12-a]indol-3-yl}formamido)-N-{2-[4-(methylsulfanyl)phenyl]ethyl}acetamide

SMILES

CC(Cn(c1c2)c3c2cccc3)(C(NCC(NCCc(cc2)ccc2SC)=O)=O)N(C)C1=O

InChI

InChI=1S/C25H28N4O3S/c1-25(16-29-20-7-5-4-6-18(20)14-21(29)23(31)28(25)2)24(32)27-15-22(30)26-13-12-17-8-10-19(33-3)11-9-17/h4-11,14H,12-13,15-16H2,1-3H3,(H,26,30)(H,27,32)/t25-/m0/s1

InChI Key

KLUWRZDLLWWVAB-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14799825

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.359

Distribution Coefficient, logD

3.359

Water Solubility, LogSw

-3.67

Polar Surface Area

65.362

Acid Dissociation Constant (pKa)

12.85

Base Dissociation Constant (pKb)

0.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

C800-0692 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Cyclic Ugi PPI Library (9586 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 C800-0692 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0692?
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What is the minimum amount of C800-0692 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0692
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0692
  • 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 C800-0692 available by request