S774-0532 Screening compound: 11-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine

S774-0532 Screening compound: 11-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine
S774-0532 Screening compound: 11-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine alternative view

Chemical Structure Depiction of ChemDiv screening compound S774-0532
11-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine

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

S774-0532

Molecular Formula

C23H31FN6 (C23 H31 FN6)

Compound Name

11-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-6,7,8,9,10,11,12,13-octahydro-5H-[1,2,4]triazolo[4,3-a][1,5]diazacycloundecine

IUPAC name

1-ethyl-4-{[3-(4-fluorophenyl)-5H6H7H8H9H10H11H12H13H-[124]triazolo[43-a]15-diazacycloundecan-11-yl]methyl}-5-methyl-1H-pyrazole

SMILES

CCn1ncc(CN2CCc3nnc(-c(cc4)ccc4F)n3CCCCCC2)c1C

InChI

InChI=1S/C23H31FN6/c1-3-30-18(2)20(16-25-30)17-28-13-6-4-5-7-14-29-22(12-15-28)26-27-23(29)19-8-10-21(24)11-9-19/h8-11,16H,3-7,12-15,17H2,1-2H3

InChI Key

PEXGIDSJLZFSTN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30464321

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.54

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.390

Distribution Coefficient, logD

-1.348

Water Solubility, LogSw

-3.28

Polar Surface Area

42.728

Acid Dissociation Constant (pKa)

20.13

Base Dissociation Constant (pKb)

12.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.17

S774-0532 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Macrocycles Library (2450 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S774-0532 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S774-0532?
Check Price and Availability of S774-0532, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S774-0532 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S774-0532
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S774-0532
  • 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 S774-0532 available by request