A0070664 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide

A0070664 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide
A0070664 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070664
N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide

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

A0070664

Molecular Formula

C30H29BrN6O2S (C30 H29 BrN6 O2 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(Cc4ccccc4)=O)n3C)=O)N=C2c(cc2)ccc2Br)cc1

InChI

InChI=1S/C30H29BrN6O2S/c1-20-8-10-23(11-9-20)26-17-25(22-12-14-24(31)15-13-22)35-37(26)29(39)19-40-30-34-33-27(36(30)2)18-32-28(38)16-21-6-4-3-5-7-21/h3-15,26H,16-19H2,1-2H3,(H,32,38)/t26-/m1/s1

InChI Key

YKDCNOVJQXSDKJ-AREMUKBSSA-N

MDL Number (MFCD)

MFCD02650292

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

617.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.223

Distribution Coefficient, logD

5.223

Water Solubility, LogSw

-5.15

Polar Surface Area

77.119

Acid Dissociation Constant (pKa)

13.41

Base Dissociation Constant (pKb)

1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.30

A0070664 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0070664 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070664?
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What is the minimum amount of A0070664 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070664
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070664
  • 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 A0070664 available by request