3999-6295 Screening compound: 3,5-dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

3999-6295 Screening compound: 3,5-dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
3999-6295 Screening compound: 3,5-dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3999-6295
3,5-dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-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

3999-6295

Molecular Formula

C22H23NO6S (C22 H23 NO6 S)

Compound Name

3,5-dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(thiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

IUPAC name

35-dimethyl 1-[(34-dimethoxyphenyl)methyl]-4-(thiophen-2-yl)-14-dihydropyridine-35-dicarboxylate

SMILES

COC(C(C1c2cccs2)=CN(Cc(cc2)cc(OC)c2OC)C=C1C(OC)=O)=O

InChI

InChI=1S/C22H23NO6S/c1-26-17-8-7-14(10-18(17)27-2)11-23-12-15(21(24)28-3)20(19-6-5-9-30-19)16(13-23)22(25)29-4/h5-10,12-13,20H,11H2,1-4H3

InChI Key

ABELRIIRVNKAGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02188798

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.813

Distribution Coefficient, logD

2.813

Water Solubility, LogSw

-3.13

Polar Surface Area

61.556

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

-1.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

3999-6295 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)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3999-6295 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3999-6295?
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What is the minimum amount of 3999-6295 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3999-6295
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3999-6295
  • 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 3999-6295 available by request