G786-0794 Screening compound: 3-(3-chloro-4-fluorophenyl)-1-(3-methoxyphenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea

G786-0794 Screening compound: 3-(3-chloro-4-fluorophenyl)-1-(3-methoxyphenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea
G786-0794 Screening compound: 3-(3-chloro-4-fluorophenyl)-1-(3-methoxyphenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound G786-0794
3-(3-chloro-4-fluorophenyl)-1-(3-methoxyphenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea

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

G786-0794

Molecular Formula

C22H23ClFN5O2 (C22 H23 ClFN5 O2)

Compound Name

3-(3-chloro-4-fluorophenyl)-1-(3-methoxyphenyl)-3-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)urea

IUPAC name

3-(3-chloro-4-fluorophenyl)-1-(3-methoxyphenyl)-3-({5H6H7H8H9H-[124]triazolo[43-a]azepin-3-yl}methyl)urea

SMILES

COc1cccc(NC(N(Cc2nnc3n2CCCCC3)c(cc2)cc(Cl)c2F)=O)c1

InChI

InChI=1S/C22H23ClFN5O2/c1-31-17-7-5-6-15(12-17)25-22(30)29(16-9-10-19(24)18(23)13-16)14-21-27-26-20-8-3-2-4-11-28(20)21/h5-7,9-10,12-13H,2-4,8,11,14H2,1H3,(H,25,30)

InChI Key

CUMVJIKERGCACC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06747897

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.91

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.006

Distribution Coefficient, logD

4.005

Water Solubility, LogSw

-4.48

Polar Surface Area

58.226

Acid Dissociation Constant (pKa)

11.97

Base Dissociation Constant (pKb)

2.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

G786-0794 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antifungal Library (16415 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with G786-0794 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G786-0794?
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What is the minimum amount of G786-0794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G786-0794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G786-0794
  • 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 G786-0794 available by request