V004-5754 Screening compound: N-{4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}cyclopropanecarboxamide

V004-5754 Screening compound: N-{4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}cyclopropanecarboxamide
V004-5754 Screening compound: N-{4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}cyclopropanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-5754
N-{4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}cyclopropanecarboxamide

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

V004-5754

Molecular Formula

C21H20F2N2O3 (C21 H20 F2 N2 O3)

Compound Name

N-{4-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}cyclopropanecarboxamide

IUPAC name

N-{4-[(35-difluorophenyl)methyl]-2-methyl-3-oxo-2345-tetrahydro-14-benzoxazepin-7-yl}cyclopropanecarboxamide

SMILES

CC(C(N(Cc1cc(F)cc(F)c1)C1)=O)Oc(cc2)c1cc2NC(C1CC1)=O

InChI

InChI=1S/C21H20F2N2O3/c1-12-21(27)25(10-13-6-16(22)9-17(23)7-13)11-15-8-18(4-5-19(15)28-12)24-20(26)14-2-3-14/h4-9,12,14H,2-3,10-11H2,1H3,(H,24,26)/t12-/m0/s1

InChI Key

GTOYHMLOBUFXHA-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD19854434

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.478

Distribution Coefficient, logD

3.478

Water Solubility, LogSw

-3.61

Polar Surface Area

48.195

Acid Dissociation Constant (pKa)

12.31

Base Dissociation Constant (pKb)

6.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

V004-5754 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

PI3K-Targeted Library (17255 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

References: we are preparing a list of scientific research reports with V004-5754 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-5754?
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What is the minimum amount of V004-5754 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-5754
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-5754
  • 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 V004-5754 available by request