CM3850-2345 Screening compound: N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyrazin-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

CM3850-2345 Screening compound: N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyrazin-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
CM3850-2345 Screening compound: N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyrazin-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound CM3850-2345
N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyrazin-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

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

CM3850-2345

Molecular Formula

C19H18ClFN6O (C19 H18 ClFN6 O)

Compound Name

N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyrazin-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

IUPAC name

N-[(3-chloro-4-fluorophenyl)methyl]-3-(pyrazin-2-yl)-5H6H7H8H9H-[124]triazolo[43-a]azepine-5-carboxamide

SMILES

O=C(C1n2c(-c3nccnc3)nnc2CCCC1)NCc(cc1)cc(Cl)c1F

InChI

InChI=1S/C19H18ClFN6O/c20-13-9-12(5-6-14(13)21)10-24-19(28)16-3-1-2-4-17-25-26-18(27(16)17)15-11-22-7-8-23-15/h5-9,11,16H,1-4,10H2,(H,24,28)/t16-/m0/s1

InChI Key

VATPBIKXOVQUAU-INIZCTEOSA-N

MDL Number (MFCD)

MFCD30467262

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.84

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.533

Distribution Coefficient, logD

1.532

Water Solubility, LogSw

-2.57

Polar Surface Area

69.241

Acid Dissociation Constant (pKa)

10.02

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.58

CM3850-2345 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with CM3850-2345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound CM3850-2345?
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What is the minimum amount of CM3850-2345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for CM3850-2345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for CM3850-2345
  • 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 CM3850-2345 available by request