4088-0039 Screening compound: benzyl 2-({5-[(4-chlorophenyl)carbamoyl]-3-cyano-6-methyl-[4,4'-bipyridin]-2-yl}sulfanyl)acetate

4088-0039 Screening compound: benzyl 2-({5-[(4-chlorophenyl)carbamoyl]-3-cyano-6-methyl-[4,4'-bipyridin]-2-yl}sulfanyl)acetate
4088-0039 Screening compound: benzyl 2-({5-[(4-chlorophenyl)carbamoyl]-3-cyano-6-methyl-[4,4'-bipyridin]-2-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4088-0039
benzyl 2-({5-[(4-chlorophenyl)carbamoyl]-3-cyano-6-methyl-[4,4'-bipyridin]-2-yl}sulfanyl)acetate

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

4088-0039

Molecular Formula

C28H21ClN4O3S (C28 H21 ClN4 O3 S)

Compound Name

benzyl 2-({5-[(4-chlorophenyl)carbamoyl]-3-cyano-6-methyl-[4,4'-bipyridin]-2-yl}sulfanyl)acetate

IUPAC name

benzyl 2-({5-[(4-chlorophenyl)carbamoyl]-3-cyano-6-methyl-[44'-bipyridin]-2-yl}sulfanyl)acetate

SMILES

Cc(c(C(Nc(cc1)ccc1Cl)=O)c1-c2ccncc2)nc(SCC(OCc2ccccc2)=O)c1C#N

InChI

InChI=1S/C28H21ClN4O3S/c1-18-25(27(35)33-22-9-7-21(29)8-10-22)26(20-11-13-31-14-12-20)23(15-30)28(32-18)37-17-24(34)36-16-19-5-3-2-4-6-19/h2-14H,16-17H2,1H3,(H,33,35)

InChI Key

KPXHTMZYUHRSPL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03035293

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.02

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.729

Distribution Coefficient, logD

5.697

Water Solubility, LogSw

-6.06

Polar Surface Area

79.129

Acid Dissociation Constant (pKa)

8.55

Base Dissociation Constant (pKb)

5.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.70

4088-0039 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

C-Met Library (15277 compounds)

GPCR Targeted Library (31838 compounds)

MCL1 Targeted Library (12200 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Agro:
  • Agro
Targets:
  • Kinases
  • GPCR
  • Phosphatases
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4088-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4088-0039?
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What is the minimum amount of 4088-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4088-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4088-0039
  • 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 4088-0039 available by request