V003-0652 Screening compound: 2-{[(2,5-dimethylphenyl)methyl]sulfanyl}-1-[(oxolan-2-yl)methyl]-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

V003-0652 Screening compound: 2-{[(2,5-dimethylphenyl)methyl]sulfanyl}-1-[(oxolan-2-yl)methyl]-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
V003-0652 Screening compound: 2-{[(2,5-dimethylphenyl)methyl]sulfanyl}-1-[(oxolan-2-yl)methyl]-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-0652
2-{[(2,5-dimethylphenyl)methyl]sulfanyl}-1-[(oxolan-2-yl)methyl]-5-(pyrrolidine-1-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

V003-0652

Molecular Formula

C25H31N3O3S2 (C25 H31 N3 O3 S2)

Compound Name

2-{[(2,5-dimethylphenyl)methyl]sulfanyl}-1-[(oxolan-2-yl)methyl]-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

IUPAC name

2-{[(25-dimethylphenyl)methyl]sulfanyl}-1-[(oxolan-2-yl)methyl]-5-(pyrrolidine-1-sulfonyl)-1H-13-benzodiazole

SMILES

Cc1cc(CSc2nc(cc(cc3)S(N4CCCC4)(=O)=O)c3n2CC2OCCC2)c(C)cc1

InChI

InChI=1S/C25H31N3O3S2/c1-18-7-8-19(2)20(14-18)17-32-25-26-23-15-22(33(29,30)27-11-3-4-12-27)9-10-24(23)28(25)16-21-6-5-13-31-21/h7-10,14-15,21H,3-6,11-13,16-17H2,1-2H3/t21-/m1/s1

InChI Key

IVYCFTUGZVPJHC-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD19958383

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

485.67

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

5.507

Distribution Coefficient, logD

5.505

Water Solubility, LogSw

-5.30

Polar Surface Area

51.209

Acid Dissociation Constant (pKa)

24.27

Base Dissociation Constant (pKb)

4.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

V003-0652 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V003-0652 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-0652?
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What is the minimum amount of V003-0652 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-0652
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-0652
  • 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 V003-0652 available by request