S906-0269 Screening compound: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2,5-dimethylphenyl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide

S906-0269 Screening compound: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2,5-dimethylphenyl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
S906-0269 Screening compound: 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2,5-dimethylphenyl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S906-0269
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2,5-dimethylphenyl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-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

S906-0269

Molecular Formula

C23H29N5O3 (C23 H29 N5 O3)

Compound Name

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(2,5-dimethylphenyl)methyl]-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide

IUPAC name

2-[(35-dimethyl-12-oxazol-4-yl)methyl]-N-[(25-dimethylphenyl)methyl]-3-oxo-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepine-7-carboxamide

SMILES

Cc1noc(C)c1CN1N=C(CCC(CC2)C(NCc3c(C)ccc(C)c3)=O)N2C1=O

InChI

InChI=1S/C23H29N5O3/c1-14-5-6-15(2)19(11-14)12-24-22(29)18-7-8-21-25-28(23(30)27(21)10-9-18)13-20-16(3)26-31-17(20)4/h5-6,11,18H,7-10,12-13H2,1-4H3,(H,24,29)/t18-/m1/s1

InChI Key

MAMWFWBGQLYKQA-GOSISDBHSA-N

MDL Number (MFCD)

MFCD31958381

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.147

Distribution Coefficient, logD

3.147

Water Solubility, LogSw

-3.05

Polar Surface Area

79.967

Acid Dissociation Constant (pKa)

11.86

Base Dissociation Constant (pKb)

4.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.83

S906-0269 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S906-0269 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S906-0269?
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What is the minimum amount of S906-0269 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S906-0269
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S906-0269
  • 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 S906-0269 available by request