S637-0499 Screening compound: 3-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}-1-[(4-fluorophenyl)methyl]urea

S637-0499 Screening compound: 3-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}-1-[(4-fluorophenyl)methyl]urea
S637-0499 Screening compound: 3-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}-1-[(4-fluorophenyl)methyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S637-0499
3-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-7-yl}-1-[(4-fluorophenyl)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

S637-0499

Molecular Formula

C18H22FN5O (C18 H22 FN5 O)

Compound Name

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

IUPAC name

3-{3-cyclopropyl-5H6H7H8H9H-[124]triazolo[43-a]azepin-7-yl}-1-[(4-fluorophenyl)methyl]urea

SMILES

O=C(NCc(cc1)ccc1F)NC1CCn2c(C3CC3)nnc2CC1

InChI

InChI=1S/C18H22FN5O/c19-14-5-1-12(2-6-14)11-20-18(25)21-15-7-8-16-22-23-17(13-3-4-13)24(16)10-9-15/h1-2,5-6,13,15H,3-4,7-11H2,(H2,20,21,25)/t15-/m0/s1

InChI Key

MYAHOCDGQASOGR-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD29017428

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.756

Distribution Coefficient, logD

1.600

Water Solubility, LogSw

-2.09

Polar Surface Area

60.266

Acid Dissociation Constant (pKa)

14.33

Base Dissociation Constant (pKb)

7.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S637-0499 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)

New Agro Library (44492 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
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S637-0499 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S637-0499?
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What is the minimum amount of S637-0499 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S637-0499
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S637-0499
  • 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 S637-0499 available by request