V012-2181 Screening compound: 1-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl)-3-cyclohexylurea

V012-2181 Screening compound: 1-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl)-3-cyclohexylurea
V012-2181 Screening compound: 1-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl)-3-cyclohexylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound V012-2181
1-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl)-3-cyclohexylurea

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

V012-2181

Molecular Formula

C31H36FN5O5S (C31 H36 FN5 O5 S)

Compound Name

1-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl)-3-cyclohexylurea

IUPAC name

3-(3-{[(2H-13-benzodioxol-5-yl)methyl]sulfamoyl}-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl)-1-cyclohexylurea

SMILES

O=C(NC1CCCCC1)Nc(cc1)cc(S(NCc(cc2)cc3c2OCO3)(=O)=O)c1N(CC1)CCN1c(cccc1)c1F

InChI

InChI=1S/C31H36FN5O5S/c32-25-8-4-5-9-26(25)36-14-16-37(17-15-36)27-12-11-24(35-31(38)34-23-6-2-1-3-7-23)19-30(27)43(39,40)33-20-22-10-13-28-29(18-22)42-21-41-28/h4-5,8-13,18-19,23,33H,1-3,6-7,14-17,20-21H2,(H2,34,35,38)

InChI Key

UKNZASUUFXZSQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19972798

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

609.72

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.994

Distribution Coefficient, logD

5.994

Water Solubility, LogSw

-5.88

Polar Surface Area

98.574

Acid Dissociation Constant (pKa)

10.40

Base Dissociation Constant (pKb)

1.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.71

V012-2181 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 V012-2181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V012-2181?
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What is the minimum amount of V012-2181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V012-2181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V012-2181
  • 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 V012-2181 available by request