A0071057 Screening compound: N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide

A0071057 Screening compound: N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide
A0071057 Screening compound: N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071057
N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide

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

A0071057

Molecular Formula

C35H33N7O5S2 (C35 H33 N7 O5 S2)

Compound Name

N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide

IUPAC name

N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-124-triazol-3-yl]methyl}-2-methyl-3-nitrobenzamide

SMILES

Cc(c([N+]([O-])=O)ccc1)c1C(NCc(n1CCc2ccccc2)nnc1SCC(N(C(C1)c(cc2)ccc2OC)N=C1c1cccs1)=O)=O

InChI

InChI=1S/C35H33N7O5S2/c1-23-27(10-6-11-29(23)42(45)46)34(44)36-21-32-37-38-35(40(32)18-17-24-8-4-3-5-9-24)49-22-33(43)41-30(25-13-15-26(47-2)16-14-25)20-28(39-41)31-12-7-19-48-31/h3-16,19,30H,17-18,20-22H2,1-2H3,(H,36,44)/t30-/m1/s1

InChI Key

LOERNWFLPWNXES-SSEXGKCCSA-N

MDL Number (MFCD)

MFCD04449326

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

695.82

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

6.366

Distribution Coefficient, logD

6.366

Water Solubility, LogSw

-5.67

Polar Surface Area

117.872

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

A0071057 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with A0071057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071057?
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What is the minimum amount of A0071057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071057
  • 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 A0071057 available by request