V003-4013 Screening compound: 2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}-1-cyclopentyl-5-[(3-methylpiperidin-1-yl)sulfonyl]-1H-1,3-benzodiazole

V003-4013 Screening compound: 2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}-1-cyclopentyl-5-[(3-methylpiperidin-1-yl)sulfonyl]-1H-1,3-benzodiazole
V003-4013 Screening compound: 2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}-1-cyclopentyl-5-[(3-methylpiperidin-1-yl)sulfonyl]-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-4013
2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}-1-cyclopentyl-5-[(3-methylpiperidin-1-yl)sulfonyl]-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

V003-4013

Molecular Formula

C25H29ClFN3O2S2 (C25 H29 ClFN3 O2 S2)

Compound Name

2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}-1-cyclopentyl-5-[(3-methylpiperidin-1-yl)sulfonyl]-1H-1,3-benzodiazole

IUPAC name

2-{[(3-chloro-2-fluorophenyl)methyl]sulfanyl}-1-cyclopentyl-5-[(3-methylpiperidin-1-yl)sulfonyl]-1H-13-benzodiazole

SMILES

CC(CCC1)CN1S(c(cc1)cc2c1n(C1CCCC1)c(SCc1cccc(Cl)c1F)n2)(=O)=O

InChI

InChI=1S/C25H29ClFN3O2S2/c1-17-6-5-13-29(15-17)34(31,32)20-11-12-23-22(14-20)28-25(30(23)19-8-2-3-9-19)33-16-18-7-4-10-21(26)24(18)27/h4,7,10-12,14,17,19H,2-3,5-6,8-9,13,15-16H2,1H3/t17-/m0/s1

InChI Key

RZARDNHZKAIRBT-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD19958589

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

522.11

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.787

Distribution Coefficient, logD

6.787

Water Solubility, LogSw

-6.53

Polar Surface Area

43.064

Acid Dissociation Constant (pKa)

22.10

Base Dissociation Constant (pKb)

3.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

V003-4013 in Drug Discovery

Included in Screening Libraries

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 V003-4013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-4013?
Check Price and Availability of V003-4013, 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 V003-4013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-4013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-4013
  • 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 V003-4013 available by request