8014-8902 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate

8014-8902 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
8014-8902 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-8902
3,5-dimethyl 1-[2-(adamantan-1-yloxy)ethyl]-4-(thiophen-3-yl)-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

8014-8902

Molecular Formula

C25H31NO5S (C25 H31 NO5 S)

Compound Name

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

IUPAC name

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

SMILES

COC(C(C1c2cscc2)=CN(CCOC2(CC(C3)C4)CC4CC3C2)C=C1C(OC)=O)=O

InChI

InChI=1S/C25H31NO5S/c1-29-23(27)20-13-26(14-21(24(28)30-2)22(20)19-3-6-32-15-19)4-5-31-25-10-16-7-17(11-25)9-18(8-16)12-25/h3,6,13-18,22H,4-5,7-12H2,1-2H3

InChI Key

QICNBNVEEHYXLU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820694

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.604

Distribution Coefficient, logD

4.604

Water Solubility, LogSw

-4.30

Polar Surface Area

52.534

Acid Dissociation Constant (pKa)

26.12

Base Dissociation Constant (pKb)

-1.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

8014-8902 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8014-8902 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-8902?
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What is the minimum amount of 8014-8902 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-8902
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-8902
  • 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 8014-8902 available by request