V003-6171 Screening compound: 2-cyano-N-(2-methyl-3-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzene-1-sulfonamide

V003-6171 Screening compound: 2-cyano-N-(2-methyl-3-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzene-1-sulfonamide
V003-6171 Screening compound: 2-cyano-N-(2-methyl-3-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-6171
2-cyano-N-(2-methyl-3-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzene-1-sulfonamide

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

V003-6171

Molecular Formula

C25H20F3N3O4S (C25 H20 F3 N3 O4 S)

Compound Name

2-cyano-N-(2-methyl-3-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzene-1-sulfonamide

IUPAC name

2-cyano-N-(2-methyl-3-oxo-4-{[3-(trifluoromethyl)phenyl]methyl}-2345-tetrahydro-14-benzoxazepin-7-yl)benzene-1-sulfonamide

SMILES

CC(C(N(Cc1cc(C(F)(F)F)ccc1)C1)=O)Oc(cc2)c1cc2NS(c(cccc1)c1C#N)(=O)=O

InChI

InChI=1S/C25H20F3N3O4S/c1-16-24(32)31(14-17-5-4-7-20(11-17)25(26,27)28)15-19-12-21(9-10-22(19)35-16)30-36(33,34)23-8-3-2-6-18(23)13-29/h2-12,16,30H,14-15H2,1H3/t16-/m1/s1

InChI Key

PVYHAJPDZMYDJP-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD19850026

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

515.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.044

Distribution Coefficient, logD

4.003

Water Solubility, LogSw

-4.21

Polar Surface Area

82.287

Acid Dissociation Constant (pKa)

8.40

Base Dissociation Constant (pKb)

-4.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

V003-6171 in Drug Discovery

Included in Screening Libraries

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with V003-6171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-6171?
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What is the minimum amount of V003-6171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-6171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-6171
  • 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 V003-6171 available by request