C087-0144 Screening compound: ethyl 4-({benzyl[(pyridin-3-yl)methyl]carbamothioyl}amino)benzoate

C087-0144 Screening compound: ethyl 4-({benzyl[(pyridin-3-yl)methyl]carbamothioyl}amino)benzoate
C087-0144 Screening compound: ethyl 4-({benzyl[(pyridin-3-yl)methyl]carbamothioyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C087-0144
ethyl 4-({benzyl[(pyridin-3-yl)methyl]carbamothioyl}amino)benzoate

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

C087-0144

Molecular Formula

C23H23N3O2S (C23 H23 N3 O2 S)

Compound Name

ethyl 4-({benzyl[(pyridin-3-yl)methyl]carbamothioyl}amino)benzoate

IUPAC name

ethyl 4-({benzyl[(pyridin-3-yl)methyl]carbamothioyl}amino)benzoate

SMILES

CCOC(c(cc1)ccc1NC(N(Cc1ccccc1)Cc1cnccc1)=S)=O

InChI

InChI=1S/C23H23N3O2S/c1-2-28-22(27)20-10-12-21(13-11-20)25-23(29)26(16-18-7-4-3-5-8-18)17-19-9-6-14-24-15-19/h3-15H,2,16-17H2,1H3,(H,25,29)

InChI Key

HVANOUKKWBFGLZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03449420

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.391

Distribution Coefficient, logD

4.391

Water Solubility, LogSw

-3.91

Polar Surface Area

40.699

Acid Dissociation Constant (pKa)

13.97

Base Dissociation Constant (pKb)

4.55

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

C087-0144 in Drug Discovery

Included in Screening Libraries

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

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C087-0144 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C087-0144?
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What is the minimum amount of C087-0144 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C087-0144
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C087-0144
  • 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 C087-0144 available by request