V003-0468 Screening compound: 3-({[1-cyclopentyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}methyl)benzonitrile

V003-0468 Screening compound: 3-({[1-cyclopentyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}methyl)benzonitrile
V003-0468 Screening compound: 3-({[1-cyclopentyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-0468
3-({[1-cyclopentyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}methyl)benzonitrile

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

V003-0468

Molecular Formula

C24H26N4O2S2 (C24 H26 N4 O2 S2)

Compound Name

3-({[1-cyclopentyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]sulfanyl}methyl)benzonitrile

IUPAC name

3-({[1-cyclopentyl-5-(pyrrolidine-1-sulfonyl)-1H-13-benzodiazol-2-yl]sulfanyl}methyl)benzonitrile

SMILES

N#Cc1cccc(CSc2nc(cc(cc3)S(N4CCCC4)(=O)=O)c3n2C2CCCC2)c1

InChI

InChI=1S/C24H26N4O2S2/c25-16-18-6-5-7-19(14-18)17-31-24-26-22-15-21(32(29,30)27-12-3-4-13-27)10-11-23(22)28(24)20-8-1-2-9-20/h5-7,10-11,14-15,20H,1-4,8-9,12-13,17H2

InChI Key

MYEREMIEDRKFHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19958260

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

466.63

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.747

Distribution Coefficient, logD

4.747

Water Solubility, LogSw

-4.82

Polar Surface Area

60.553

Acid Dissociation Constant (pKa)

22.10

Base Dissociation Constant (pKb)

3.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

V003-0468 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with V003-0468 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-0468?
Check Price and Availability of V003-0468, 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 V003-0468 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-0468
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-0468
  • 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 V003-0468 available by request