1221-0048 Screening compound: (2E)-N-{5-[4-(heptyloxy)phenyl]-1,3,4-thiadiazol-2-yl}-3-(4-heptylphenyl)prop-2-enamide

1221-0048 Screening compound: (2E)-N-{5-[4-(heptyloxy)phenyl]-1,3,4-thiadiazol-2-yl}-3-(4-heptylphenyl)prop-2-enamide
1221-0048 Screening compound: (2E)-N-{5-[4-(heptyloxy)phenyl]-1,3,4-thiadiazol-2-yl}-3-(4-heptylphenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1221-0048
(2E)-N-{5-[4-(heptyloxy)phenyl]-1,3,4-thiadiazol-2-yl}-3-(4-heptylphenyl)prop-2-enamide

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

1221-0048

Molecular Formula

C31H41N3O2S (C31 H41 N3 O2 S)

Compound Name

(2E)-N-{5-[4-(heptyloxy)phenyl]-1,3,4-thiadiazol-2-yl}-3-(4-heptylphenyl)prop-2-enamide

IUPAC name

(2E)-N-{5-[4-(heptyloxy)phenyl]-134-thiadiazol-2-yl}-3-(4-heptylphenyl)prop-2-enamide

SMILES

CCCCCCCc1ccc(/C=C/C(Nc2nnc(-c(cc3)ccc3OCCCCCCC)s2)=O)cc1

InChI

InChI=1S/C31H41N3O2S/c1-3-5-7-9-11-13-25-14-16-26(17-15-25)18-23-29(35)32-31-34-33-30(37-31)27-19-21-28(22-20-27)36-24-12-10-8-6-4-2/h14-23H,3-13,24H2,1-2H3,(H,32,34,35)

InChI Key

UGGNBDYWAGHKSD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00693144

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.75

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

18.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

11.077

Distribution Coefficient, logD

11.076

Water Solubility, LogSw

-5.75

Polar Surface Area

53.807

Acid Dissociation Constant (pKa)

10.77

Base Dissociation Constant (pKb)

-2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.20

1221-0048 in Drug Discovery

Included in Screening Libraries

Glucocorticoid receptors Library (4806 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
  • Phosphatases
Mechanism of action:
  • Receptor's ligands
  • Epigenetic

References: we are preparing a list of scientific research reports with 1221-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1221-0048?
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What is the minimum amount of 1221-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1221-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1221-0048
  • 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 1221-0048 available by request