C433-0412 Screening compound: 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

C433-0412 Screening compound: 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione
C433-0412 Screening compound: 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C433-0412
5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

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

C433-0412

Molecular Formula

C19H17FN4O3 (C19 H17 FN4 O3)

Compound Name

5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

IUPAC name

5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazole-46-dione

SMILES

COc1ccc(CCN(C2C(N3c(cc4)ccc4F)=O)N=NC2C3=O)cc1

InChI

InChI=1S/C19H17FN4O3/c1-27-15-8-2-12(3-9-15)10-11-23-17-16(21-22-23)18(25)24(19(17)26)14-6-4-13(20)5-7-14/h2-9,16-17H,10-11H2,1H3

InChI Key

KTXHZPJHFOBMLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757251

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.897

Distribution Coefficient, logD

1.896

Water Solubility, LogSw

-2.18

Polar Surface Area

64.895

Acid Dissociation Constant (pKa)

10.12

Base Dissociation Constant (pKb)

-0.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.30

C433-0412 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Proteases
  • GPCR
  • Others
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C433-0412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C433-0412?
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What is the minimum amount of C433-0412 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C433-0412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C433-0412
  • 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 C433-0412 available by request