8018-9558 Screening compound: methyl 2-(2-{[5-(4-amino-1,2,5-oxadiazol-3-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5-dimethoxybenzoate

8018-9558 Screening compound: methyl 2-(2-{[5-(4-amino-1,2,5-oxadiazol-3-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5-dimethoxybenzoate
8018-9558 Screening compound: methyl 2-(2-{[5-(4-amino-1,2,5-oxadiazol-3-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5-dimethoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-9558
methyl 2-(2-{[5-(4-amino-1,2,5-oxadiazol-3-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5-dimethoxybenzoate

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

8018-9558

Molecular Formula

C18H21N7O6S (C18 H21 N7 O6 S)

Compound Name

methyl 2-(2-{[5-(4-amino-1,2,5-oxadiazol-3-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4,5-dimethoxybenzoate

IUPAC name

methyl 2-(2-{[5-(4-amino-125-oxadiazol-3-yl)-4-ethyl-4H-124-triazol-3-yl]sulfanyl}acetamido)-45-dimethoxybenzoate

SMILES

CCn1c(SCC(Nc(cc(c(OC)c2)OC)c2C(OC)=O)=O)nnc1-c1nonc1N

InChI

InChI=1S/C18H21N7O6S/c1-5-25-16(14-15(19)24-31-23-14)21-22-18(25)32-8-13(26)20-10-7-12(29-3)11(28-2)6-9(10)17(27)30-4/h6-7H,5,8H2,1-4H3,(H2,19,24)(H,20,26)

InChI Key

ROIGNVNPWLYAHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09063285

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.47

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

1.398

Distribution Coefficient, logD

1.181

Water Solubility, LogSw

-2.35

Polar Surface Area

139.937

Acid Dissociation Constant (pKa)

7.59

Base Dissociation Constant (pKb)

4.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

8018-9558 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 8018-9558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-9558?
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What is the minimum amount of 8018-9558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-9558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-9558
  • 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 8018-9558 available by request