A0070555 Screening compound: 3,5-dimethoxy-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0070555 Screening compound: 3,5-dimethoxy-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0070555 Screening compound: 3,5-dimethoxy-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070555
3,5-dimethoxy-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]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

A0070555

Molecular Formula

C29H30N6O4S2 (C29 H30 N6 O4 S2)

Compound Name

3,5-dimethoxy-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

IUPAC name

35-dimethoxy-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}benzamide

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c4cc(OC)cc(OC)c4)=O)n3C)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C29H30N6O4S2/c1-18-7-9-19(10-8-18)24-15-23(25-6-5-11-40-25)33-35(24)27(36)17-41-29-32-31-26(34(29)2)16-30-28(37)20-12-21(38-3)14-22(13-20)39-4/h5-14,24H,15-17H2,1-4H3,(H,30,37)/t24-/m1/s1

InChI Key

KBBGELXLQDSOAJ-XMMPIXPASA-N

MDL Number (MFCD)

MFCD02650205

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

590.73

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

4.606

Distribution Coefficient, logD

4.606

Water Solubility, LogSw

-4.37

Polar Surface Area

93.438

Acid Dissociation Constant (pKa)

13.74

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.60

References: we are preparing a list of scientific research reports with A0070555 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070555?
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What is the minimum amount of A0070555 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070555
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070555
  • 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 A0070555 available by request