A0062091 Screening compound: N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl]-3,4,5-trimethoxybenzamide

A0062091 Screening compound: N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl]-3,4,5-trimethoxybenzamide
A0062091 Screening compound: N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl]-3,4,5-trimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062091
N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl]-3,4,5-trimethoxybenzamide

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

A0062091

Molecular Formula

C29H28FN5O5S (C29 H28 FN5 O5 S)

Compound Name

N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)methyl]-3,4,5-trimethoxybenzamide

IUPAC name

N-[(5-{[2-(23-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-(4-fluorophenyl)-4H-124-triazol-3-yl)methyl]-345-trimethoxybenzamide

SMILES

COc1cc(C(NCc(n2-c(cc3)ccc3F)nnc2SCC(N(CC2)c3c2cccc3)=O)=O)cc(OC)c1OC

InChI

InChI=1S/C29H28FN5O5S/c1-38-23-14-19(15-24(39-2)27(23)40-3)28(37)31-16-25-32-33-29(35(25)21-10-8-20(30)9-11-21)41-17-26(36)34-13-12-18-6-4-5-7-22(18)34/h4-11,14-15H,12-13,16-17H2,1-3H3,(H,31,37)

InChI Key

NFEDJWLXWWDJNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

577.64

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.503

Distribution Coefficient, logD

3.503

Water Solubility, LogSw

-3.88

Polar Surface Area

88.774

Acid Dissociation Constant (pKa)

13.45

Base Dissociation Constant (pKb)

0.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

References: we are preparing a list of scientific research reports with A0062091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062091?
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What is the minimum amount of A0062091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062091
  • 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 A0062091 available by request