S994-0911 Screening compound: 2-[(4-fluorophenyl)methyl]-8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one

S994-0911 Screening compound: 2-[(4-fluorophenyl)methyl]-8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one
S994-0911 Screening compound: 2-[(4-fluorophenyl)methyl]-8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S994-0911
2-[(4-fluorophenyl)methyl]-8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-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

S994-0911

Molecular Formula

C22H27FN4O4 (C22 H27 FN4 O4)

Compound Name

2-[(4-fluorophenyl)methyl]-8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-decahydropyrazino[1,2-d][1,4]diazepin-1-one

IUPAC name

2-[(4-fluorophenyl)methyl]-8-[4-(methoxymethyl)-5-methyl-12-oxazole-3-carbonyl]-decahydropyrazino[12-d][14]diazepin-1-one

SMILES

Cc1c(COC)c(C(N(CC2)CCN(CCN3Cc(cc4)ccc4F)C2C3=O)=O)no1

InChI

InChI=1S/C22H27FN4O4/c1-15-18(14-30-2)20(24-31-15)22(29)26-8-7-19-21(28)27(12-10-25(19)9-11-26)13-16-3-5-17(23)6-4-16/h3-6,19H,7-14H2,1-2H3/t19-/m0/s1

InChI Key

VDNYWXKLXWCPSG-IBGZPJMESA-N

MDL Number (MFCD)

MFCD32232578

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.022

Distribution Coefficient, logD

1.020

Water Solubility, LogSw

-1.95

Polar Surface Area

67.458

Acid Dissociation Constant (pKa)

21.11

Base Dissociation Constant (pKb)

4.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S994-0911 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S994-0911 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S994-0911?
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What is the minimum amount of S994-0911 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S994-0911
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S994-0911
  • 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 S994-0911 available by request