G589-0444 Screening compound: 4-[(1-ethyl-1H-indol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide

G589-0444 Screening compound: 4-[(1-ethyl-1H-indol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
G589-0444 Screening compound: 4-[(1-ethyl-1H-indol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G589-0444
4-[(1-ethyl-1H-indol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]-1,4-diazepane-1-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

G589-0444

Molecular Formula

C23H27FN4O3S (C23 H27 FN4 O3 S)

Compound Name

4-[(1-ethyl-1H-indol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide

IUPAC name

4-[(1-ethyl-1H-indol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]-14-diazepane-1-carboxamide

SMILES

CCn(cc1)c(cc2)c1cc2S(N(CCC1)CCN1C(NCc(cc1)ccc1F)=O)(=O)=O

InChI

InChI=1S/C23H27FN4O3S/c1-2-26-13-10-19-16-21(8-9-22(19)26)32(30,31)28-12-3-11-27(14-15-28)23(29)25-17-18-4-6-20(24)7-5-18/h4-10,13,16H,2-3,11-12,14-15,17H2,1H3,(H,25,29)

InChI Key

RDTLLZIHBYOIPQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15021602

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.899

Distribution Coefficient, logD

2.899

Water Solubility, LogSw

-3.44

Polar Surface Area

60.715

Acid Dissociation Constant (pKa)

14.09

Base Dissociation Constant (pKb)

-0.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

G589-0444 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with G589-0444 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G589-0444?
Check Price and Availability of G589-0444, 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 G589-0444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G589-0444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G589-0444
  • 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 G589-0444 available by request