A0070585 Screening compound: N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide

A0070585 Screening compound: N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide
A0070585 Screening compound: N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070585
N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide

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

A0070585

Molecular Formula

C35H33FN6O4S2 (C35 H33 FN6 O4 S2)

Compound Name

N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide

IUPAC name

N-{[4-(25-dimethylphenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-34-dimethoxybenzamide

SMILES

Cc1cc(-n2c(SCC(N(C(C3)c(cc4)ccc4F)N=C3c3cccs3)=O)nnc2CNC(c(cc2)cc(OC)c2OC)=O)c(C)cc1

InChI

InChI=1S/C35H33FN6O4S2/c1-21-7-8-22(2)27(16-21)41-32(19-37-34(44)24-11-14-29(45-3)30(17-24)46-4)38-39-35(41)48-20-33(43)42-28(23-9-12-25(36)13-10-23)18-26(40-42)31-6-5-15-47-31/h5-17,28H,18-20H2,1-4H3,(H,37,44)/t28-/m1/s1

InChI Key

RTLRYFAJSDHRLA-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD04449266

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

684.82

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.076

Distribution Coefficient, logD

6.076

Water Solubility, LogSw

-5.50

Polar Surface Area

92.972

Acid Dissociation Constant (pKa)

12.84

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

References: we are preparing a list of scientific research reports with A0070585 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0070585 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070585
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070585
  • 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 A0070585 available by request