V030-0248 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-(4-fluorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide

V030-0248 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-(4-fluorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide
V030-0248 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-(4-fluorophenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V030-0248
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({[4-(4-fluorophenyl)-5-(pyridin-4-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

V030-0248

Molecular Formula

C29H22FN5O3S (C29 H22 FN5 O3 S)

Compound Name

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

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-({[4-(4-fluorophenyl)-5-(pyridin-4-yl)-4H-124-triazol-3-yl]sulfanyl}methyl)benzamide

SMILES

O=C(c1c(CSc2nnc(-c3ccncc3)n2-c(cc2)ccc2F)cccc1)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C29H22FN5O3S/c30-22-6-8-23(9-7-22)35-27(20-11-13-31-14-12-20)33-34-29(35)39-17-21-3-1-2-4-24(21)28(36)32-16-19-5-10-25-26(15-19)38-18-37-25/h1-15H,16-18H2,(H,32,36)

InChI Key

PEJCIGUUTPYFQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27633685

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

539.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.109

Distribution Coefficient, logD

5.109

Water Solubility, LogSw

-5.24

Polar Surface Area

75.670

Acid Dissociation Constant (pKa)

12.40

Base Dissociation Constant (pKb)

2.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

V030-0248 in Drug Discovery

Included in Screening Libraries

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with V030-0248 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V030-0248?
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What is the minimum amount of V030-0248 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V030-0248
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V030-0248
  • 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 V030-0248 available by request