0906-3139 Screening compound: N-{[3-(4-methylphenyl)adamantan-1-yl]methyl}-2-{3-[({[3-(4-methylphenyl)adamantan-1-yl]methyl}carbamoyl)methyl]adamantan-1-yl}acetamide

Chemical Structure Depiction of ChemDiv screening compound 0906-3139
N-{[3-(4-methylphenyl)adamantan-1-yl]methyl}-2-{3-[({[3-(4-methylphenyl)adamantan-1-yl]methyl}carbamoyl)methyl]adamantan-1-yl}acetamide

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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

0906-3139

Molecular Formula

C₅₀H₆₆N₂O₂ (C50 H66 N2 O2)

Compound Name

N-{[3-(4-methylphenyl)adamantan-1-yl]methyl}-2-{3-[({[3-(4-methylphenyl)adamantan-1-yl]methyl}carbamoyl)methyl]adamantan-1-yl}acetamide

IUPAC name

N-{[3-(4-methylphenyl)adamantan-1-yl]methyl}-2-{3-[({[3-(4-methylphenyl)adamantan-1-yl]methyl}carbamoyl)methyl]adamantan-1-yl}acetamide

SMILES

Cc1ccc(C2(CC(C3)C4)CC4(CNC(CC4(CC(C5)C6)CC6(CC(NCC(CC(C6)C7)(CC6C6)CC67c6ccc(C)cc6)=O)CC5C4)=O)CC3C2)cc1

InChI

InChI=1S/C50H66N2O2/c1-33-3-7-41(8-4-33)49-22-37-12-38(23-49)19-47(18-37,29-49)31-51-43(53)26-45-14-35-11-36(15-45)17-46(16-35,28-45)27-44(54)52-32-48-20-39-13-40(21-48)25-50(24-39,30-48)42-9-5-34(2)6-10-42/h3-10,35-40H,11-32H2,1-2H3,(H,51,53)(H,52,54)

InChI Key

UALYMZKHXIFZNZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02641356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

727.09

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

12.603

Distribution Coefficient, logD

12.603

Water Solubility, LogSw

-5.89

Polar Surface Area

48.195

Acid Dissociation Constant (pK_a)

13.95

Base Dissociation Constant (pK_b)

2.47

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

72.00

0906-3139 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 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:

Antiviral
Infections
Immune system
Antiviral
Infections
Immune system
Cardiovascular
Metabolic
Musculoskeletal
Digestive system
Hemic and lymphatic
Cardiovascular
Skin
wounds
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 0906-3139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0906-3139?
Check Price and Availability of 0906-3139, 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 0906-3139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for 0906-3139
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for 0906-3139

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 0906-3139 available by request