V004-2439 Screening compound: N~1~-benzyl-2-methyl-4-[8-(trifluoromethyl)dibenzo[b,f][1,4]oxazepin-11-yl]tetrahydro-1(2H)-pyrazinecarboxamide

V004-2439 Screening compound: N~1~-benzyl-2-methyl-4-[8-(trifluoromethyl)dibenzo[b,f][1,4]oxazepin-11-yl]tetrahydro-1(2H)-pyrazinecarboxamide
V004-2439 Screening compound: N~1~-benzyl-2-methyl-4-[8-(trifluoromethyl)dibenzo[b,f][1,4]oxazepin-11-yl]tetrahydro-1(2H)-pyrazinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-2439
N~1~-benzyl-2-methyl-4-[8-(trifluoromethyl)dibenzo[b,f][1,4]oxazepin-11-yl]tetrahydro-1(2H)-pyrazinecarboxamide

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

V004-2439

Molecular Formula

C27H25F3N4O2 (C27 H25 F3 N4 O2)

Compound Name

N~1~-benzyl-2-methyl-4-[8-(trifluoromethyl)dibenzo[b,f][1,4]oxazepin-11-yl]tetrahydro-1(2H)-pyrazinecarboxamide

IUPAC name

N-benzyl-2-methyl-4-[6-(trifluoromethyl)-2-oxa-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)35791214-heptaen-10-yl]piperazine-1-carboxamide

SMILES

CC(CN(CC1)C2=Nc(cc(C(F)(F)F)cc3)c3Oc3c2cccc3)N1C(NCc1ccccc1)=O

InChI

InChI=1S/C27H25F3N4O2/c1-18-17-33(13-14-34(18)26(35)31-16-19-7-3-2-4-8-19)25-21-9-5-6-10-23(21)36-24-12-11-20(27(28,29)30)15-22(24)32-25/h2-12,15,18H,13-14,16-17H2,1H3,(H,31,35)/t18-/m0/s1

InChI Key

HBKDGDMVKKAQGP-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14283685

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

494.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.992

Distribution Coefficient, logD

4.548

Water Solubility, LogSw

-4.64

Polar Surface Area

44.079

Acid Dissociation Constant (pKa)

14.96

Base Dissociation Constant (pKb)

7.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

V004-2439 in Drug Discovery

Included in Screening Libraries

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

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with V004-2439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-2439?
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What is the minimum amount of V004-2439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-2439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-2439
  • 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 V004-2439 available by request