8016-9851 Screening compound: benzyl N-(1-benzyl-2-{4-[(cyclohexylamino)carbonyl]anilino}-2-oxoethyl)carbamate

8016-9851 Screening compound: benzyl N-(1-benzyl-2-{4-[(cyclohexylamino)carbonyl]anilino}-2-oxoethyl)carbamate
8016-9851 Screening compound: benzyl N-(1-benzyl-2-{4-[(cyclohexylamino)carbonyl]anilino}-2-oxoethyl)carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9851
benzyl N-(1-benzyl-2-{4-[(cyclohexylamino)carbonyl]anilino}-2-oxoethyl)carbamate

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

8016-9851

Molecular Formula

C30H33N3O4 (C30 H33 N3 O4)

Compound Name

benzyl N-(1-benzyl-2-{4-[(cyclohexylamino)carbonyl]anilino}-2-oxoethyl)carbamate

IUPAC name

benzyl N-(1-{[4-(cyclohexylcarbamoyl)phenyl]carbamoyl}-2-phenylethyl)carbamate

SMILES

O=C(C(Cc1ccccc1)NC(OCc1ccccc1)=O)Nc(cc1)ccc1C(NC1CCCCC1)=O

InChI

InChI=1S/C30H33N3O4/c34-28(31-25-14-8-3-9-15-25)24-16-18-26(19-17-24)32-29(35)27(20-22-10-4-1-5-11-22)33-30(36)37-21-23-12-6-2-7-13-23/h1-2,4-7,10-13,16-19,25,27H,3,8-9,14-15,20-21H2,(H,31,34)(H,32,35)(H,33,36)/t27-/m0/s1

InChI Key

PGFYWEGUHANEKF-MHZLTWQESA-N

MDL Number (MFCD)

MFCD05860822

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.805

Distribution Coefficient, logD

5.803

Water Solubility, LogSw

-5.93

Polar Surface Area

79.969

Acid Dissociation Constant (pKa)

9.94

Base Dissociation Constant (pKb)

-0.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

8016-9851 in Drug Discovery

Included in Screening Libraries

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

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-9851 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9851?
Check Price and Availability of 8016-9851, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8016-9851 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9851
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9851
  • 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 8016-9851 available by request