S531-0401 Screening compound: N~3~-[2-(4-ethylpiperazino)ethyl]-2-isobutyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide

S531-0401 Screening compound: N~3~-[2-(4-ethylpiperazino)ethyl]-2-isobutyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide
S531-0401 Screening compound: N~3~-[2-(4-ethylpiperazino)ethyl]-2-isobutyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S531-0401
N~3~-[2-(4-ethylpiperazino)ethyl]-2-isobutyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-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

S531-0401

Molecular Formula

C20H33N5O2 (C20 H33 N5 O2)

Compound Name

N~3~-[2-(4-ethylpiperazino)ethyl]-2-isobutyl-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide

IUPAC name

n/a

SMILES

CCN1CCN(CCNC(C(Cn2c3ccc2)N(CC(C)C)C3=O)=O)CC1

InChI

InChI=1S/C20H33N5O2/c1-4-22-10-12-23(13-11-22)9-7-21-19(26)18-15-24-8-5-6-17(24)20(27)25(18)14-16(2)3/h5-6,8,16,18H,4,7,9-15H2,1-3H3,(H,21,26)/t18-/m0/s1

InChI Key

KYKIMUSLHRKLOF-SFHVURJKSA-N

MDL Number (MFCD)

MFCD29012477

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.162

Distribution Coefficient, logD

0.369

Water Solubility, LogSw

-2.00

Polar Surface Area

50.578

Acid Dissociation Constant (pKa)

13.24

Base Dissociation Constant (pKb)

8.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

70.00

S531-0401 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S531-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S531-0401?
Check Price and Availability of S531-0401, 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 S531-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S531-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S531-0401
  • 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 S531-0401 available by request