D391-0079 Screening compound: 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione

D391-0079 Screening compound: 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione
D391-0079 Screening compound: 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D391-0079
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione

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

D391-0079

Molecular Formula

C19H16ClNO5 (C19 H16 ClNO5)

Compound Name

4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione

IUPAC name

4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-2-methyl-2345-tetrahydro-14-benzoxazepine-35-dione

SMILES

CC(C(N1CC(c(cc2)cc(Cl)c2OC)=O)=O)Oc(cccc2)c2C1=O

InChI

InChI=1S/C19H16ClNO5/c1-11-18(23)21(19(24)13-5-3-4-6-16(13)26-11)10-15(22)12-7-8-17(25-2)14(20)9-12/h3-9,11H,10H2,1-2H3/t11-/m0/s1

InChI Key

UYYMSVFOZCCOIC-NSHDSACASA-N

MDL Number (MFCD)

MFCD08285163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.79

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.553

Distribution Coefficient, logD

2.553

Water Solubility, LogSw

-3.45

Polar Surface Area

58.065

Acid Dissociation Constant (pKa)

19.54

Base Dissociation Constant (pKb)

-10.28

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.10

D391-0079 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

PI3K-Targeted Library (17255 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D391-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D391-0079?
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What is the minimum amount of D391-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D391-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D391-0079
  • 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 D391-0079 available by request