M012-0181 Screening compound: 1-{4-[(7-{[(4-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)sulfonyl]phenyl}ethan-1-one

M012-0181 Screening compound: 1-{4-[(7-{[(4-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)sulfonyl]phenyl}ethan-1-one
M012-0181 Screening compound: 1-{4-[(7-{[(4-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)sulfonyl]phenyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound M012-0181
1-{4-[(7-{[(4-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)sulfonyl]phenyl}ethan-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

M012-0181

Molecular Formula

C25H24FNO5S (C25 H24 FNO5 S)

Compound Name

1-{4-[(7-{[(4-fluorophenyl)methoxy]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)sulfonyl]phenyl}ethan-1-one

IUPAC name

1-{4-[(7-{[(4-fluorophenyl)methoxy]methyl}-2345-tetrahydro-14-benzoxazepin-4-yl)sulfonyl]phenyl}ethan-1-one

SMILES

CC(c(cc1)ccc1S(N1Cc(cc(COCc(cc2)ccc2F)cc2)c2OCC1)(=O)=O)=O

InChI

InChI=1S/C25H24FNO5S/c1-18(28)21-5-9-24(10-6-21)33(29,30)27-12-13-32-25-11-4-20(14-22(25)15-27)17-31-16-19-2-7-23(26)8-3-19/h2-11,14H,12-13,15-17H2,1H3

InChI Key

ACRCMPQEHLZURF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15138717

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.113

Distribution Coefficient, logD

4.113

Water Solubility, LogSw

-4.31

Polar Surface Area

61.883

Acid Dissociation Constant (pKa)

21.69

Base Dissociation Constant (pKb)

-5.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.00

M012-0181 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

Eccentric PPI Library (11937 compounds)

PI3K-Targeted Library (17255 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with M012-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M012-0181?
Check Price and Availability of M012-0181, 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 M012-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M012-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M012-0181
  • 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 M012-0181 available by request