8017-0259 Screening compound: ethyl 4-(2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

8017-0259 Screening compound: ethyl 4-(2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
8017-0259 Screening compound: ethyl 4-(2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0259
ethyl 4-(2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

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

8017-0259

Molecular Formula

C18H17N5O3S (C18 H17 N5 O3 S)

Compound Name

ethyl 4-(2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

ethyl 4-(2-{[5-(pyridin-4-yl)-4H-124-triazol-3-yl]sulfanyl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc1nnc(-c2ccncc2)[nH]1)=O)=O

InChI

InChI=1S/C18H17N5O3S/c1-2-26-17(25)13-3-5-14(6-4-13)20-15(24)11-27-18-21-16(22-23-18)12-7-9-19-10-8-12/h3-10H,2,11H2,1H3,(H,20,24)(H,21,22,23)

InChI Key

ASUAGIXEXGHGIC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05814929

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.213

Distribution Coefficient, logD

1.201

Water Solubility, LogSw

-2.50

Polar Surface Area

85.805

Acid Dissociation Constant (pKa)

4.79

Base Dissociation Constant (pKb)

4.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

8017-0259 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8017-0259 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0259?
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What is the minimum amount of 8017-0259 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0259
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0259
  • 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 8017-0259 available by request