V029-9374 Screening compound: 5-(2-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-4-(2H-1,3-benzodioxole-5-amido)phenoxy)-1-tert-butyl-4-methyl-1H-pyrazole-3-carboxylic acid

V029-9374 Screening compound: 5-(2-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-4-(2H-1,3-benzodioxole-5-amido)phenoxy)-1-tert-butyl-4-methyl-1H-pyrazole-3-carboxylic acid
V029-9374 Screening compound: 5-(2-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-4-(2H-1,3-benzodioxole-5-amido)phenoxy)-1-tert-butyl-4-methyl-1H-pyrazole-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound V029-9374
5-(2-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-4-(2H-1,3-benzodioxole-5-amido)phenoxy)-1-tert-butyl-4-methyl-1H-pyrazole-3-carboxylic acid

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

V029-9374

Molecular Formula

C31H30N4O10S (C31 H30 N4 O10 S)

Compound Name

5-(2-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-4-(2H-1,3-benzodioxole-5-amido)phenoxy)-1-tert-butyl-4-methyl-1H-pyrazole-3-carboxylic acid

IUPAC name

5-(2-{[(2H-13-benzodioxol-5-yl)methyl]sulfamoyl}-4-(2H-13-benzodioxole-5-amido)phenoxy)-1-tert-butyl-4-methyl-1H-pyrazole-3-carboxylic acid

SMILES

CC(C)(C)n1nc(C(O)=O)c(C)c1Oc(ccc(NC(c(cc1)cc2c1OCO2)=O)c1)c1S(NCc(cc1)cc2c1OCO2)(=O)=O

InChI

InChI=1S/C31H30N4O10S/c1-17-27(30(37)38)34-35(31(2,3)4)29(17)45-23-10-7-20(33-28(36)19-6-9-22-25(12-19)44-16-42-22)13-26(23)46(39,40)32-14-18-5-8-21-24(11-18)43-15-41-21/h5-13,32H,14-16H2,1-4H3,(H,33,36)(H,37,38)

InChI Key

JJOBGNUVNICTSX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD20497997

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

650.67

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

4.358

Distribution Coefficient, logD

1.645

Water Solubility, LogSw

-4.28

Polar Surface Area

149.656

Acid Dissociation Constant (pKa)

4.69

Base Dissociation Constant (pKb)

-0.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.80

V029-9374 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 V029-9374 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V029-9374?
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What is the minimum amount of V029-9374 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V029-9374
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V029-9374
  • 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 V029-9374 available by request