D419-0090 Screening compound: 1-(azepan-1-yl)-2-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

D419-0090 Screening compound: 1-(azepan-1-yl)-2-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
D419-0090 Screening compound: 1-(azepan-1-yl)-2-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D419-0090
1-(azepan-1-yl)-2-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

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

D419-0090

Molecular Formula

C23H26N4O2S (C23 H26 N4 O2 S)

Compound Name

1-(azepan-1-yl)-2-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

IUPAC name

1-(azepan-1-yl)-2-{[5-(4-methoxyphenyl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}ethan-1-one

SMILES

COc(cc1)ccc1-c(n1-c2ccccc2)nnc1SCC(N1CCCCCC1)=O

InChI

InChI=1S/C23H26N4O2S/c1-29-20-13-11-18(12-14-20)22-24-25-23(27(22)19-9-5-4-6-10-19)30-17-21(28)26-15-7-2-3-8-16-26/h4-6,9-14H,2-3,7-8,15-17H2,1H3

InChI Key

DGBDRARGLYXXTJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05316185

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.407

Distribution Coefficient, logD

4.407

Water Solubility, LogSw

-4.20

Polar Surface Area

48.980

Acid Dissociation Constant (pKa)

20.35

Base Dissociation Constant (pKb)

2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

D419-0090 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with D419-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D419-0090?
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What is the minimum amount of D419-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D419-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D419-0090
  • 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 D419-0090 available by request