Y500-0289 Screening compound: ethyl 6-{[2-(1-adamantylamino)-2-oxoethyl]sulfanyl}-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate

Y500-0289 Screening compound: ethyl 6-{[2-(1-adamantylamino)-2-oxoethyl]sulfanyl}-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate
Y500-0289 Screening compound: ethyl 6-{[2-(1-adamantylamino)-2-oxoethyl]sulfanyl}-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-0289
ethyl 6-{[2-(1-adamantylamino)-2-oxoethyl]sulfanyl}-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate

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

Y500-0289

Molecular Formula

C26H31N3O3S2 (C26 H31 N3 O3 S2)

Compound Name

ethyl 6-{[2-(1-adamantylamino)-2-oxoethyl]sulfanyl}-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate

IUPAC name

ethyl 6-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)-5-cyano-2-methyl-4-(thiophen-2-yl)-14-dihydropyridine-3-carboxylate

SMILES

CCOC(C(C1c2cccs2)=C(C)NC(SCC(NC2(CC(C3)C4)CC4CC3C2)=O)=C1C#N)=O

InChI

InChI=1S/C26H31N3O3S2/c1-3-32-25(31)22-15(2)28-24(19(13-27)23(22)20-5-4-6-33-20)34-14-21(30)29-26-10-16-7-17(11-26)9-18(8-16)12-26/h4-6,16-18,23,28H,3,7-12,14H2,1-2H3,(H,29,30)/t16?,17?,18?,23-,26?/m0/s1

InChI Key

IJXNMGMTPWAOIV-UCWRNDPWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.839

Distribution Coefficient, logD

1.716

Water Solubility, LogSw

-4.50

Polar Surface Area

72.770

Acid Dissociation Constant (pKa)

4.28

Base Dissociation Constant (pKb)

1.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.69

Y500-0289 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y500-0289 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-0289?
Check Price and Availability of Y500-0289, 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 Y500-0289 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-0289
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-0289
  • 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 Y500-0289 available by request