E196-0344 Screening compound: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3,4-dihydro-2-pteridinyl]sulfanyl}-N-cyclohexylbutanamide

E196-0344 Screening compound: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3,4-dihydro-2-pteridinyl]sulfanyl}-N-cyclohexylbutanamide
E196-0344 Screening compound: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3,4-dihydro-2-pteridinyl]sulfanyl}-N-cyclohexylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E196-0344
2-{[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3,4-dihydro-2-pteridinyl]sulfanyl}-N-cyclohexylbutanamide

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

E196-0344

Molecular Formula

C24H27N5O4S (C24 H27 N5 O4 S)

Compound Name

2-{[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-3,4-dihydro-2-pteridinyl]sulfanyl}-N-cyclohexylbutanamide

IUPAC name

2-({3-[(2H-13-benzodioxol-5-yl)methyl]-4-oxo-34-dihydropteridin-2-yl}sulfanyl)-N-cyclohexylbutanamide

SMILES

CCC(C(NC1CCCCC1)=O)SC(N1Cc(cc2)cc3c2OCO3)=Nc2nccnc2C1=O

InChI

InChI=1S/C24H27N5O4S/c1-2-19(22(30)27-16-6-4-3-5-7-16)34-24-28-21-20(25-10-11-26-21)23(31)29(24)13-15-8-9-17-18(12-15)33-14-32-17/h8-12,16,19H,2-7,13-14H2,1H3,(H,27,30)/t19-/m0/s1

InChI Key

POWOJWFPOWIRPX-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14844787

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.58

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.064

Distribution Coefficient, logD

4.064

Water Solubility, LogSw

-3.99

Polar Surface Area

86.829

Acid Dissociation Constant (pKa)

15.53

Base Dissociation Constant (pKb)

0.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.83

E196-0344 in Drug Discovery

Included in Screening Libraries

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 E196-0344 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E196-0344?
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What is the minimum amount of E196-0344 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E196-0344
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E196-0344
  • 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 E196-0344 available by request