E596-0606 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-4-[4-(sec-butyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide

E596-0606 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-4-[4-(sec-butyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide
E596-0606 Screening compound: N~1~-(1,3-benzodioxol-5-ylmethyl)-4-[4-(sec-butyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E596-0606
N~1~-(1,3-benzodioxol-5-ylmethyl)-4-[4-(sec-butyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]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

E596-0606

Molecular Formula

C23H25N5O4S (C23 H25 N5 O4 S)

Compound Name

N~1~-(1,3-benzodioxol-5-ylmethyl)-4-[4-(sec-butyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-4-[8-(butan-2-yl)-7-oxo-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-12-yl]butanamide

SMILES

CCC(C)N(c1nnc(CCCC(NCc(cc2)cc3c2OCO3)=O)n1-c1c2scc1)C2=O

InChI

InChI=1S/C23H25N5O4S/c1-3-14(2)27-22(30)21-16(9-10-33-21)28-19(25-26-23(27)28)5-4-6-20(29)24-12-15-7-8-17-18(11-15)32-13-31-17/h7-11,14H,3-6,12-13H2,1-2H3,(H,24,29)/t14-/m0/s1

InChI Key

IDHKPWOSXZKVEO-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14902248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.716

Distribution Coefficient, logD

2.716

Water Solubility, LogSw

-3.27

Polar Surface Area

81.888

Acid Dissociation Constant (pKa)

14.52

Base Dissociation Constant (pKb)

-0.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.10

E596-0606 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with E596-0606 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E596-0606?
Check Price and Availability of E596-0606, 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 E596-0606 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E596-0606
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E596-0606
  • 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 E596-0606 available by request