C800-0679 Screening compound: N-{2-[(1,3-BENZODIOXOL-5-YLMETHYL)AMINO]-2-OXOETHYL}-2,3-DIMETHYL-1-OXO-1,2,3,4-TETRAHYDROPYRAZINO[1,2-A]INDOLE-3-CARBOXAMIDE

C800-0679 Screening compound: N-{2-[(1,3-BENZODIOXOL-5-YLMETHYL)AMINO]-2-OXOETHYL}-2,3-DIMETHYL-1-OXO-1,2,3,4-TETRAHYDROPYRAZINO[1,2-A]INDOLE-3-CARBOXAMIDE
C800-0679 Screening compound: N-{2-[(1,3-BENZODIOXOL-5-YLMETHYL)AMINO]-2-OXOETHYL}-2,3-DIMETHYL-1-OXO-1,2,3,4-TETRAHYDROPYRAZINO[1,2-A]INDOLE-3-CARBOXAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound C800-0679
N-{2-[(1,3-BENZODIOXOL-5-YLMETHYL)AMINO]-2-OXOETHYL}-2,3-DIMETHYL-1-OXO-1,2,3,4-TETRAHYDROPYRAZINO[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

C800-0679

Molecular Formula

C24H24N4O5 (C24 H24 N4 O5)

Compound Name

N-{2-[(1,3-BENZODIOXOL-5-YLMETHYL)AMINO]-2-OXOETHYL}-2,3-DIMETHYL-1-OXO-1,2,3,4-TETRAHYDROPYRAZINO[1,2-A]INDOLE-3-CARBOXAMIDE

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-({23-dimethyl-1-oxo-1H2H3H4H-pyrazino[12-a]indol-3-yl}formamido)acetamide

SMILES

CC(Cn(c1c2)c3c2cccc3)(C(NCC(NCc(cc2)cc3c2OCO3)=O)=O)N(C)C1=O

InChI

InChI=1S/C24H24N4O5/c1-24(13-28-17-6-4-3-5-16(17)10-18(28)22(30)27(24)2)23(31)26-12-21(29)25-11-15-7-8-19-20(9-15)33-14-32-19/h3-10H,11-14H2,1-2H3,(H,25,29)(H,26,31)/t24-/m0/s1

InChI Key

PGTPHYUCARMSGX-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14799814

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.778

Distribution Coefficient, logD

2.778

Water Solubility, LogSw

-3.35

Polar Surface Area

82.636

Acid Dissociation Constant (pKa)

12.85

Base Dissociation Constant (pKb)

0.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.17

C800-0679 in Drug Discovery

Included in Screening Libraries

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

Cyclic Ugi PPI Library (9586 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 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 C800-0679 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C800-0679?
Check Price and Availability of C800-0679, 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 C800-0679 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C800-0679
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C800-0679
  • 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 C800-0679 available by request