V006-6594 Screening compound: 1-{5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl}-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepane

V006-6594 Screening compound: 1-{5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl}-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepane
V006-6594 Screening compound: 1-{5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl}-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound V006-6594
1-{5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl}-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepane

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

V006-6594

Molecular Formula

C31H28ClF3N4O (C31 H28 ClF3 N4 O)

Compound Name

1-{5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl}-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepane

IUPAC name

1-{5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl}-4-[3-(trifluoromethyl)benzoyl]-14-diazepane

SMILES

Cc1nc(-c2ccccc2)nc(N(CCC2)CCN2C(c2cc(C(F)(F)F)ccc2)=O)c1Cc(cc1)ccc1Cl

InChI

InChI=1S/C31H28ClF3N4O/c1-21-27(19-22-11-13-26(32)14-12-22)29(37-28(36-21)23-7-3-2-4-8-23)38-15-6-16-39(18-17-38)30(40)24-9-5-10-25(20-24)31(33,34)35/h2-5,7-14,20H,6,15-19H2,1H3

InChI Key

UAHYCZBBMJLDQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19763052

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

565.04

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.804

Distribution Coefficient, logD

7.728

Water Solubility, LogSw

-6.42

Polar Surface Area

39.016

Acid Dissociation Constant (pKa)

20.37

Base Dissociation Constant (pKb)

6.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.80

V006-6594 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with V006-6594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V006-6594?
Check Price and Availability of V006-6594, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of V006-6594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V006-6594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V006-6594
  • 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 V006-6594 available by request