4568-7354 Screening compound: 3,5-dimethyl 1-(adamantan-1-yl)-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate

4568-7354 Screening compound: 3,5-dimethyl 1-(adamantan-1-yl)-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
4568-7354 Screening compound: 3,5-dimethyl 1-(adamantan-1-yl)-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4568-7354
3,5-dimethyl 1-(adamantan-1-yl)-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

4568-7354

Molecular Formula

C23H27NO4S (C23 H27 NO4 S)

Compound Name

3,5-dimethyl 1-(adamantan-1-yl)-4-(thiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate

IUPAC name

35-dimethyl 1-(adamantan-1-yl)-4-(thiophen-3-yl)-14-dihydropyridine-35-dicarboxylate

SMILES

COC(C(C1c2cscc2)=CN(C2(CC(C3)C4)CC4CC3C2)C=C1C(OC)=O)=O

InChI

InChI=1S/C23H27NO4S/c1-27-21(25)18-11-24(23-8-14-5-15(9-23)7-16(6-14)10-23)12-19(22(26)28-2)20(18)17-3-4-29-13-17/h3-4,11-16,20H,5-10H2,1-2H3

InChI Key

IQFKSKZRRFDOSX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03134476

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.489

Distribution Coefficient, logD

4.489

Water Solubility, LogSw

-4.33

Polar Surface Area

45.707

Acid Dissociation Constant (pKa)

25.81

Base Dissociation Constant (pKb)

-4.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.50

4568-7354 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 4568-7354 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4568-7354?
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What is the minimum amount of 4568-7354 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4568-7354
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4568-7354
  • 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 4568-7354 available by request