A0062126 Screening compound: N-{[4-(4-fluorophenyl)-5-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide

A0062126 Screening compound: N-{[4-(4-fluorophenyl)-5-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide
A0062126 Screening compound: N-{[4-(4-fluorophenyl)-5-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062126
N-{[4-(4-fluorophenyl)-5-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)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

A0062126

Molecular Formula

C29H29FN6O5S2 (C29 H29 FN6 O5 S2)

Compound Name

N-{[4-(4-fluorophenyl)-5-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide

IUPAC name

N-{[4-(4-fluorophenyl)-5-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide

SMILES

COc(cc1)ccc1NC(CSc1nnc(CNC(c(cc2)ccc2S(N2CCCC2)(=O)=O)=O)n1-c(cc1)ccc1F)=O

InChI

InChI=1S/C29H29FN6O5S2/c1-41-24-12-8-22(9-13-24)32-27(37)19-42-29-34-33-26(36(29)23-10-6-21(30)7-11-23)18-31-28(38)20-4-14-25(15-5-20)43(39,40)35-16-2-3-17-35/h4-15H,2-3,16-19H2,1H3,(H,31,38)(H,32,37)

InChI Key

IJSCCKNAPNJVAO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

624.72

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.372

Distribution Coefficient, logD

3.372

Water Solubility, LogSw

-3.86

Polar Surface Area

113.144

Acid Dissociation Constant (pKa)

11.43

Base Dissociation Constant (pKb)

1.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

References: we are preparing a list of scientific research reports with A0062126 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062126
  • 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 A0062126 available by request