8137-0171 Screening compound: N-[(E)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-2-ethylbutanamide

8137-0171 Screening compound: N-[(E)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-2-ethylbutanamide
8137-0171 Screening compound: N-[(E)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-2-ethylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8137-0171
N-[(E)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-2-ethylbutanamide

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

8137-0171

Molecular Formula

C23H30N6O (C23 H30 N6 O)

Compound Name

N-[(E)-[(4,6-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-2-ethylbutanamide

IUPAC name

N-[(E)-[(46-dimethylpyrimidin-2-yl)amino]({[2-(1H-indol-3-yl)ethyl]amino})methylidene]-2-ethylbutanamide

SMILES

CCC(CC)C(/N=C(\NCCc1c[nH]c2c1cccc2)/Nc1nc(C)cc(C)n1)=O

InChI

InChI=1S/C23H30N6O/c1-5-17(6-2)21(30)28-22(29-23-26-15(3)13-16(4)27-23)24-12-11-18-14-25-20-10-8-7-9-19(18)20/h7-10,13-14,17,25H,5-6,11-12H2,1-4H3,(H2,24,26,27,28,29,30)

InChI Key

HAUHEIUZQNQZCZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06650279

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.869

Distribution Coefficient, logD

2.887

Water Solubility, LogSw

-3.96

Polar Surface Area

71.153

Acid Dissociation Constant (pKa)

8.97

Base Dissociation Constant (pKb)

8.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

8137-0171 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 8137-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8137-0171?
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What is the minimum amount of 8137-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8137-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8137-0171
  • 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 8137-0171 available by request