A0070787 Screening compound: N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

A0070787 Screening compound: N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
A0070787 Screening compound: N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070787
N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

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

A0070787

Molecular Formula

C33H29N7O6S (C33 H29 N7 O6 S)

Compound Name

N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

IUPAC name

N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-nitrophenyl)-4H-124-triazol-3-yl]methyl}furan-2-carboxamide

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c4ccco4)=O)n3-c(cc3)ccc3[N+]([O-])=O)=O)N=C2c(cc2)ccc2OC)cc1

InChI

InChI=1S/C33H29N7O6S/c1-21-5-7-23(8-6-21)28-18-27(22-9-15-26(45-2)16-10-22)37-39(28)31(41)20-47-33-36-35-30(19-34-32(42)29-4-3-17-46-29)38(33)24-11-13-25(14-12-24)40(43)44/h3-17,28H,18-20H2,1-2H3,(H,34,42)/t28-/m0/s1

InChI Key

NYAILKNWTVHFAY-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD02650390

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

651.7

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

5.141

Distribution Coefficient, logD

5.141

Water Solubility, LogSw

-4.98

Polar Surface Area

126.498

Acid Dissociation Constant (pKa)

12.38

Base Dissociation Constant (pKb)

1.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with A0070787 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070787?
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What is the minimum amount of A0070787 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070787
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070787
  • 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 A0070787 available by request