S994-0859 Screening compound: 8-(3-fluoro-4-methylbenzoyl)-2-[(4-fluorophenyl)methyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one

S994-0859 Screening compound: 8-(3-fluoro-4-methylbenzoyl)-2-[(4-fluorophenyl)methyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one
S994-0859 Screening compound: 8-(3-fluoro-4-methylbenzoyl)-2-[(4-fluorophenyl)methyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S994-0859
8-(3-fluoro-4-methylbenzoyl)-2-[(4-fluorophenyl)methyl]-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

S994-0859

Molecular Formula

C23H25F2N3O2 (C23 H25 F2 N3 O2)

Compound Name

8-(3-fluoro-4-methylbenzoyl)-2-[(4-fluorophenyl)methyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one

IUPAC name

8-(3-fluoro-4-methylbenzoyl)-2-[(4-fluorophenyl)methyl]-decahydropyrazino[12-d][14]diazepin-1-one

SMILES

Cc(ccc(C(N(CC1)CCN(CCN2Cc(cc3)ccc3F)C1C2=O)=O)c1)c1F

InChI

InChI=1S/C23H25F2N3O2/c1-16-2-5-18(14-20(16)25)22(29)27-9-8-21-23(30)28(13-11-26(21)10-12-27)15-17-3-6-19(24)7-4-17/h2-7,14,21H,8-13,15H2,1H3/t21-/m1/s1

InChI Key

ZMLAUACNKOGBNK-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD32233109

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.539

Distribution Coefficient, logD

2.538

Water Solubility, LogSw

-2.54

Polar Surface Area

36.802

Acid Dissociation Constant (pKa)

21.11

Base Dissociation Constant (pKb)

4.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.13

S994-0859 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 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:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S994-0859 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S994-0859?
Check Price and Availability of S994-0859, 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 S994-0859 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S994-0859
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S994-0859
  • 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 S994-0859 available by request