8016-1181 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

8016-1181 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
8016-1181 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-1181
3,5-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

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

8016-1181

Molecular Formula

C28H35NO6 (C28 H35 NO6)

Compound Name

3,5-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(4-hydroxy-3-methoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

IUPAC name

35-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(4-hydroxy-3-methoxyphenyl)-14-dihydropyridine-35-dicarboxylate

SMILES

COC(C(C1c(cc2)cc(OC)c2O)=CN(CCC2(CC(C3)C4)CC4CC3C2)C=C1C(OC)=O)=O

InChI

InChI=1S/C28H35NO6/c1-33-24-11-20(4-5-23(24)30)25-21(26(31)34-2)15-29(16-22(25)27(32)35-3)7-6-28-12-17-8-18(13-28)10-19(9-17)14-28/h4-5,11,15-19,25,30H,6-10,12-14H2,1-3H3

InChI Key

CMQMWYAVBJNZKO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05260311

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.599

Distribution Coefficient, logD

4.599

Water Solubility, LogSw

-4.11

Polar Surface Area

69.467

Acid Dissociation Constant (pKa)

10.39

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.10

8016-1181 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-1181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-1181?
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What is the minimum amount of 8016-1181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-1181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-1181
  • 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 8016-1181 available by request