J031-0277 Screening compound: N-(4-fluorophenyl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

J031-0277 Screening compound: N-(4-fluorophenyl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
J031-0277 Screening compound: N-(4-fluorophenyl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0277
N-(4-fluorophenyl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

J031-0277

Molecular Formula

C21H21FN4O4S (C21 H21 FN4 O4 S)

Compound Name

N-(4-fluorophenyl)-2-{[5-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

N-(4-fluorophenyl)-2-{[5-(8-methoxy-34-dihydro-2H-15-benzodioxepin-7-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

Cn1c(SCC(Nc(cc2)ccc2F)=O)nnc1-c(cc1OCCCOc1c1)c1OC

InChI

InChI=1S/C21H21FN4O4S/c1-26-20(15-10-17-18(11-16(15)28-2)30-9-3-8-29-17)24-25-21(26)31-12-19(27)23-14-6-4-13(22)5-7-14/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,23,27)

InChI Key

ISMYOQSXNKRMFS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.594

Distribution Coefficient, logD

2.593

Water Solubility, LogSw

-3.25

Polar Surface Area

71.985

Acid Dissociation Constant (pKa)

11.00

Base Dissociation Constant (pKb)

4.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

J031-0277 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0277 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0277?
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What is the minimum amount of J031-0277 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0277
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0277
  • 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 J031-0277 available by request