8016-2545 Screening compound: 2-methoxy-5-(3-{4-methoxy-3-[(phenethylamino)carbonyl]phenyl}-1-adamantyl)-N~1~-phenethylbenzamide

8016-2545 Screening compound: 2-methoxy-5-(3-{4-methoxy-3-[(phenethylamino)carbonyl]phenyl}-1-adamantyl)-N~1~-phenethylbenzamide
8016-2545 Screening compound: 2-methoxy-5-(3-{4-methoxy-3-[(phenethylamino)carbonyl]phenyl}-1-adamantyl)-N~1~-phenethylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-2545
2-methoxy-5-(3-{4-methoxy-3-[(phenethylamino)carbonyl]phenyl}-1-adamantyl)-N~1~-phenethylbenzamide

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

8016-2545

Molecular Formula

C42H46N2O4 (C42 H46 N2 O4)

Compound Name

2-methoxy-5-(3-{4-methoxy-3-[(phenethylamino)carbonyl]phenyl}-1-adamantyl)-N~1~-phenethylbenzamide

IUPAC name

2-methoxy-5-(3-{4-methoxy-3-[(2-phenylethyl)carbamoyl]phenyl}adamantan-1-yl)-N-(2-phenylethyl)benzamide

SMILES

COc(ccc(C(CC(C1)C2)(CC1C1)CC12c(cc1)cc(C(NCCc2ccccc2)=O)c1OC)c1)c1C(NCCc1ccccc1)=O

InChI

InChI=1S/C42H46N2O4/c1-47-37-15-13-33(22-35(37)39(45)43-19-17-29-9-5-3-6-10-29)41-24-31-21-32(25-41)27-42(26-31,28-41)34-14-16-38(48-2)36(23-34)40(46)44-20-18-30-11-7-4-8-12-30/h3-16,22-23,31-32H,17-21,24-28H2,1-2H3,(H,43,45)(H,44,46)

InChI Key

LBVWHUYNAZIHPC-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

642.84

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

8.675

Distribution Coefficient, logD

8.675

Water Solubility, LogSw

-5.86

Polar Surface Area

63.499

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

-1.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

8016-2545 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

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

CORONAVIRUS Library (20774 compounds)

Lipid Metabolism Library (9174 compounds)

PLpro Library (6343 compounds)

Regenerative Medicine Focused Library (23016 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Metabolic
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-2545 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-2545?
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What is the minimum amount of 8016-2545 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-2545
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-2545
  • 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 8016-2545 available by request