M012-0452 Screening compound: 4-(benzenesulfonyl)-7-{[(3-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

M012-0452 Screening compound: 4-(benzenesulfonyl)-7-{[(3-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
M012-0452 Screening compound: 4-(benzenesulfonyl)-7-{[(3-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound M012-0452
4-(benzenesulfonyl)-7-{[(3-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

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

M012-0452

Molecular Formula

C23H22FNO4S (C23 H22 FNO4 S)

Compound Name

4-(benzenesulfonyl)-7-{[(3-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

IUPAC name

4-(benzenesulfonyl)-7-{[(3-fluorophenyl)methoxy]methyl}-2345-tetrahydro-14-benzoxazepine

SMILES

O=S(c1ccccc1)(N1Cc(cc(COCc2cc(F)ccc2)cc2)c2OCC1)=O

InChI

InChI=1S/C23H22FNO4S/c24-21-6-4-5-18(14-21)16-28-17-19-9-10-23-20(13-19)15-25(11-12-29-23)30(26,27)22-7-2-1-3-8-22/h1-10,13-14H,11-12,15-17H2

InChI Key

OXGAYLQXEJTPQN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28120367

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.529

Distribution Coefficient, logD

4.529

Water Solubility, LogSw

-4.46

Polar Surface Area

48.056

Acid Dissociation Constant (pKa)

25.50

Base Dissociation Constant (pKb)

-5.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.70

M012-0452 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Eccentric PPI Library (11937 compounds)

PI3K-Targeted Library (17255 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Epigenetic
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
Targets:
  • Kinases
  • Others

References: we are preparing a list of scientific research reports with M012-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M012-0452?
Check Price and Availability of M012-0452, 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 M012-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M012-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M012-0452
  • 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 M012-0452 available by request