8013-3666 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

8013-3666 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
8013-3666 Screening compound: 3,5-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(3,4-dichlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3666
3,5-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(3,4-dichlorophenyl)-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

8013-3666

Molecular Formula

C27H31Cl2NO4 (C27 H31 Cl2 NO4)

Compound Name

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

IUPAC name

35-dimethyl 1-[2-(adamantan-1-yl)ethyl]-4-(34-dichlorophenyl)-14-dihydropyridine-35-dicarboxylate

SMILES

COC(C(C1c(cc2)cc(Cl)c2Cl)=CN(CCC2(CC(C3)C4)CC4CC3C2)C=C1C(OC)=O)=O

InChI

InChI=1S/C27H31Cl2NO4/c1-33-25(31)20-14-30(6-5-27-11-16-7-17(12-27)9-18(8-16)13-27)15-21(26(32)34-2)24(20)19-3-4-22(28)23(29)10-19/h3-4,10,14-18,24H,5-9,11-13H2,1-2H3

InChI Key

QJFYKIBBFIFQIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03766242

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.821

Distribution Coefficient, logD

6.821

Water Solubility, LogSw

-6.60

Polar Surface Area

45.288

Acid Dissociation Constant (pKa)

25.83

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.60

8013-3666 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 8013-3666 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3666?
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What is the minimum amount of 8013-3666 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3666
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3666
  • 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 8013-3666 available by request