S990-0431 Screening compound: 4-methanesulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane

S990-0431 Screening compound: 4-methanesulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane
S990-0431 Screening compound: 4-methanesulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound S990-0431
4-methanesulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane

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

S990-0431

Molecular Formula

C15H22N4O3S2 (C15 H22 N4 O3 S2)

Compound Name

4-methanesulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane

IUPAC name

4-methanesulfonyl-5-(3-methyl-124-oxadiazol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]-14-diazepane

SMILES

Cc1c(CN(CCC2c3nc(C)no3)CCN2S(C)(=O)=O)scc1

InChI

InChI=1S/C15H22N4O3S2/c1-11-5-9-23-14(11)10-18-6-4-13(15-16-12(2)17-22-15)19(8-7-18)24(3,20)21/h5,9,13H,4,6-8,10H2,1-3H3/t13-/m0/s1

InChI Key

WYSBBGIIONMOPS-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD32233114

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.794

Distribution Coefficient, logD

1.793

Water Solubility, LogSw

-2.37

Polar Surface Area

68.364

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

S990-0431 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

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:
  • Nervous system
  • 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 S990-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S990-0431?
Check Price and Availability of S990-0431, 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 S990-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S990-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S990-0431
  • 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 S990-0431 available by request