A0070418 Screening compound: 3-methoxy-N-{[4-(2-methoxyphenyl)-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

A0070418 Screening compound: 3-methoxy-N-{[4-(2-methoxyphenyl)-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
A0070418 Screening compound: 3-methoxy-N-{[4-(2-methoxyphenyl)-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 A0070418
3-methoxy-N-{[4-(2-methoxyphenyl)-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

A0070418

Molecular Formula

C34H32N6O4S2 (C34 H32 N6 O4 S2)

Compound Name

3-methoxy-N-{[4-(2-methoxyphenyl)-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

3-methoxy-N-{[4-(2-methoxyphenyl)-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)ccc4)=O)n3-c(cccc3)c3OC)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C34H32N6O4S2/c1-22-13-15-23(16-14-22)28-19-26(30-12-7-17-45-30)38-40(28)32(41)21-46-34-37-36-31(39(34)27-10-4-5-11-29(27)44-3)20-35-33(42)24-8-6-9-25(18-24)43-2/h4-18,28H,19-21H2,1-3H3,(H,35,42)/t28-/m1/s1

InChI Key

DEQJFCJIKDVFAX-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD02650102

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

652.8

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

5.752

Distribution Coefficient, logD

5.752

Water Solubility, LogSw

-5.48

Polar Surface Area

92.886

Acid Dissociation Constant (pKa)

13.04

Base Dissociation Constant (pKb)

3.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

References: we are preparing a list of scientific research reports with A0070418 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0070418 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070418
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070418
  • 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 A0070418 available by request