E196-0117 Screening compound: N-[(4-methylphenyl)methyl]-2-{[4-oxo-3-(2-phenylethyl)-3,4-dihydropteridin-2-yl]sulfanyl}butanamide

E196-0117 Screening compound: N-[(4-methylphenyl)methyl]-2-{[4-oxo-3-(2-phenylethyl)-3,4-dihydropteridin-2-yl]sulfanyl}butanamide
E196-0117 Screening compound: N-[(4-methylphenyl)methyl]-2-{[4-oxo-3-(2-phenylethyl)-3,4-dihydropteridin-2-yl]sulfanyl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E196-0117
N-[(4-methylphenyl)methyl]-2-{[4-oxo-3-(2-phenylethyl)-3,4-dihydropteridin-2-yl]sulfanyl}butanamide

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

E196-0117

Molecular Formula

C26H27N5O2S (C26 H27 N5 O2 S)

Compound Name

N-[(4-methylphenyl)methyl]-2-{[4-oxo-3-(2-phenylethyl)-3,4-dihydropteridin-2-yl]sulfanyl}butanamide

IUPAC name

N-[(4-methylphenyl)methyl]-2-{[4-oxo-3-(2-phenylethyl)-34-dihydropteridin-2-yl]sulfanyl}butanamide

SMILES

CCC(C(NCc1ccc(C)cc1)=O)SC(N1CCc2ccccc2)=Nc2nccnc2C1=O

InChI

InChI=1S/C26H27N5O2S/c1-3-21(24(32)29-17-20-11-9-18(2)10-12-20)34-26-30-23-22(27-14-15-28-23)25(33)31(26)16-13-19-7-5-4-6-8-19/h4-12,14-15,21H,3,13,16-17H2,1-2H3,(H,29,32)/t21-/m0/s1

InChI Key

LKAMSIGLOOTNNR-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14844605

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.118

Distribution Coefficient, logD

4.118

Water Solubility, LogSw

-4.10

Polar Surface Area

69.967

Acid Dissociation Constant (pKa)

13.06

Base Dissociation Constant (pKb)

0.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

E196-0117 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E196-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E196-0117?
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What is the minimum amount of E196-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E196-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E196-0117
  • 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 E196-0117 available by request