V030-0413 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-({[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

V030-0413 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-({[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide
V030-0413 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-({[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V030-0413
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-({[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

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

V030-0413

Molecular Formula

C25H22N4O4S (C25 H22 N4 O4 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-({[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-3-({[5-(furan-2-yl)-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl]sulfanyl}methyl)benzamide

SMILES

C=CCn1c(SCc2cc(C(NCc(cc3)cc4c3OCO4)=O)ccc2)nnc1-c1ccco1

InChI

InChI=1S/C25H22N4O4S/c1-2-10-29-23(21-7-4-11-31-21)27-28-25(29)34-15-18-5-3-6-19(12-18)24(30)26-14-17-8-9-20-22(13-17)33-16-32-20/h2-9,11-13H,1,10,14-16H2,(H,26,30)

InChI Key

LREJWQDOAXGZCT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27633763

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

474.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.017

Distribution Coefficient, logD

4.017

Water Solubility, LogSw

-4.19

Polar Surface Area

74.326

Acid Dissociation Constant (pKa)

12.67

Base Dissociation Constant (pKb)

2.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

V030-0413 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with V030-0413 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V030-0413?
Check Price and Availability of V030-0413, 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 V030-0413 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V030-0413
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V030-0413
  • 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 V030-0413 available by request