V016-8531 Screening compound: 2-[(3-chlorophenyl)methyl]-5,6-dimethyl-1-{[4-(morpholine-4-carbonyl)phenyl]methyl}-1H-1,3-benzodiazole

V016-8531 Screening compound: 2-[(3-chlorophenyl)methyl]-5,6-dimethyl-1-{[4-(morpholine-4-carbonyl)phenyl]methyl}-1H-1,3-benzodiazole
V016-8531 Screening compound: 2-[(3-chlorophenyl)methyl]-5,6-dimethyl-1-{[4-(morpholine-4-carbonyl)phenyl]methyl}-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound V016-8531
2-[(3-chlorophenyl)methyl]-5,6-dimethyl-1-{[4-(morpholine-4-carbonyl)phenyl]methyl}-1H-1,3-benzodiazole

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

V016-8531

Molecular Formula

C28H28ClN3O2 (C28 H28 ClN3 O2)

Compound Name

2-[(3-chlorophenyl)methyl]-5,6-dimethyl-1-{[4-(morpholine-4-carbonyl)phenyl]methyl}-1H-1,3-benzodiazole

IUPAC name

2-[(3-chlorophenyl)methyl]-56-dimethyl-1-{[4-(morpholine-4-carbonyl)phenyl]methyl}-1H-13-benzodiazole

SMILES

Cc(c(C)c1)cc2c1nc(Cc1cccc(Cl)c1)n2Cc(cc1)ccc1C(N1CCOCC1)=O

InChI

InChI=1S/C28H28ClN3O2/c1-19-14-25-26(15-20(19)2)32(27(30-25)17-22-4-3-5-24(29)16-22)18-21-6-8-23(9-7-21)28(33)31-10-12-34-13-11-31/h3-9,14-16H,10-13,17-18H2,1-2H3

InChI Key

ZOBGRWWOUPXSKK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19782122

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

474

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.627

Distribution Coefficient, logD

5.620

Water Solubility, LogSw

-5.95

Polar Surface Area

35.429

Acid Dissociation Constant (pKa)

22.60

Base Dissociation Constant (pKb)

5.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

V016-8531 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • GPCR
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with V016-8531 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V016-8531?
Check Price and Availability of V016-8531, 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 V016-8531 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V016-8531
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V016-8531
  • 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 V016-8531 available by request