8016-0582 Screening compound: N~1~-{2-[2,2-dimethyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-3-methoxybenzamide

8016-0582 Screening compound: N~1~-{2-[2,2-dimethyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-3-methoxybenzamide
8016-0582 Screening compound: N~1~-{2-[2,2-dimethyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-3-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0582
N~1~-{2-[2,2-dimethyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-3-methoxybenzamide

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

8016-0582

Molecular Formula

C24H31NO3 (C24 H31 NO3)

Compound Name

N~1~-{2-[2,2-dimethyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-3-methoxybenzamide

IUPAC name

N-{2-[22-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl}-3-methoxybenzamide

SMILES

CC(C)(C1)OCCC1(CCNC(c1cc(OC)ccc1)=O)c1ccc(C)cc1

InChI

InChI=1S/C24H31NO3/c1-18-8-10-20(11-9-18)24(13-15-28-23(2,3)17-24)12-14-25-22(26)19-6-5-7-21(16-19)27-4/h5-11,16H,12-15,17H2,1-4H3,(H,25,26)/t24-/m0/s1

InChI Key

RWCALBVMIFKSOO-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD02242117

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.818

Distribution Coefficient, logD

4.818

Water Solubility, LogSw

-4.58

Polar Surface Area

39.157

Acid Dissociation Constant (pKa)

12.71

Base Dissociation Constant (pKb)

-1.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.83

8016-0582 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8016-0582 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0582?
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What is the minimum amount of 8016-0582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0582
  • 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 8016-0582 available by request