S978-0227 Screening compound: 3-(4-methoxyphenyl)-1-{3-methyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one

S978-0227 Screening compound: 3-(4-methoxyphenyl)-1-{3-methyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one
S978-0227 Screening compound: 3-(4-methoxyphenyl)-1-{3-methyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S978-0227
3-(4-methoxyphenyl)-1-{3-methyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-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

S978-0227

Molecular Formula

C25H32N2O4 (C25 H32 N2 O4)

Compound Name

3-(4-methoxyphenyl)-1-{3-methyl-7-[(morpholin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one

IUPAC name

3-(4-methoxyphenyl)-1-[(3S)-3-methyl-7-[(morpholin-4-yl)methyl]-2345-tetrahydro-14-benzoxazepin-4-yl]propan-1-one

SMILES

C[C@@H](COc1c(C2)cc(CN3CCOCC3)cc1)N2C(CCc(cc1)ccc1OC)=O

InChI

InChI=1S/C25H32N2O4/c1-19-18-31-24-9-5-21(16-26-11-13-30-14-12-26)15-22(24)17-27(19)25(28)10-6-20-3-7-23(29-2)8-4-20/h3-5,7-9,15,19H,6,10-14,16-18H2,1-2H3/t19-/m0/s1

InChI Key

GUZVUODIWIFJPQ-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.421

Distribution Coefficient, logD

3.359

Water Solubility, LogSw

-3.50

Polar Surface Area

43.271

Acid Dissociation Constant (pKa)

23.24

Base Dissociation Constant (pKb)

6.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

S978-0227 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S978-0227 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of S978-0227 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S978-0227
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S978-0227
  • 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 S978-0227 available by request