S994-0844 Screening compound: 2-[(4-fluorophenyl)methyl]-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one

S994-0844 Screening compound: 2-[(4-fluorophenyl)methyl]-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one
S994-0844 Screening compound: 2-[(4-fluorophenyl)methyl]-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S994-0844
2-[(4-fluorophenyl)methyl]-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one

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

S994-0844

Molecular Formula

C19H24FN5O3S (C19 H24 FN5 O3 S)

Compound Name

2-[(4-fluorophenyl)methyl]-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one

IUPAC name

2-[(4-fluorophenyl)methyl]-8-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-decahydropyrazino[12-d][14]diazepin-1-one

SMILES

Cn1cnc(S(N(CC2)CCN(CCN3Cc(cc4)ccc4F)C2C3=O)(=O)=O)c1

InChI

InChI=1S/C19H24FN5O3S/c1-22-13-18(21-14-22)29(27,28)25-7-6-17-19(26)24(9-8-23(17)10-11-25)12-15-2-4-16(20)5-3-15/h2-5,13-14,17H,6-12H2,1H3/t17-/m1/s1

InChI Key

UNHIMXYVGBXSGX-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD32233052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.370

Distribution Coefficient, logD

0.370

Water Solubility, LogSw

-2.06

Polar Surface Area

64.276

Acid Dissociation Constant (pKa)

21.11

Base Dissociation Constant (pKb)

3.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.37

S994-0844 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

KRAS-Targeted Library (16000 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S994-0844 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S994-0844?
Check Price and Availability of S994-0844, 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 S994-0844 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S994-0844
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S994-0844
  • 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 S994-0844 available by request