E135-1072 Screening compound: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5-(2-furyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

E135-1072 Screening compound: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5-(2-furyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione
E135-1072 Screening compound: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5-(2-furyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E135-1072
3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5-(2-furyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

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

E135-1072

Molecular Formula

C16H19N3O6S (C16 H19 N3 O6 S)

Compound Name

3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-5-(2-furyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

IUPAC name

3-{14-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-5-(furan-2-yl)-2-methyl-2H-1lambda626-thiadiazine-11-dione

SMILES

CN(C(C(N(CC1)CCC11OCCO1)=O)=CC(c1ccco1)=N1)S1(=O)=O

InChI

InChI=1S/C16H19N3O6S/c1-18-13(11-12(17-26(18,21)22)14-3-2-8-23-14)15(20)19-6-4-16(5-7-19)24-9-10-25-16/h2-3,8,11H,4-7,9-10H2,1H3

InChI Key

GVELJEJCIIDWEH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14841059

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.283

Distribution Coefficient, logD

0.283

Water Solubility, LogSw

-1.85

Polar Surface Area

84.891

Acid Dissociation Constant (pKa)

27.45

Base Dissociation Constant (pKb)

-0.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

E135-1072 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 E135-1072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E135-1072?
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What is the minimum amount of E135-1072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E135-1072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E135-1072
  • 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 E135-1072 available by request