K895-0111 Screening compound: N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

K895-0111 Screening compound: N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
K895-0111 Screening compound: N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K895-0111
N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

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

K895-0111

Molecular Formula

C26H30N4O5S (C26 H30 N4 O5 S)

Compound Name

N-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

IUPAC name

N-[(23-dihydro-14-benzodioxin-2-yl)methyl]-3-[2-(35-dimethylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxo-3H4H-thieno[23-d]pyrimidine-6-carboxamide

SMILES

CC(CC(C)C1)CN1C(CN(C=Nc1c2c(C)c(C(NCC3Oc(cccc4)c4OC3)=O)s1)C2=O)=O

InChI

InChI=1S/C26H30N4O5S/c1-15-8-16(2)11-29(10-15)21(31)12-30-14-28-25-22(26(30)33)17(3)23(36-25)24(32)27-9-18-13-34-19-6-4-5-7-20(19)35-18/h4-7,14-16,18H,8-13H2,1-3H3,(H,27,32)

InChI Key

ZQLHIQLIHGEMDA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05033300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.728

Distribution Coefficient, logD

2.728

Water Solubility, LogSw

-3.21

Polar Surface Area

82.593

Acid Dissociation Constant (pKa)

12.13

Base Dissociation Constant (pKb)

0.95

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

46.20

K895-0111 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with K895-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K895-0111?
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What is the minimum amount of K895-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K895-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K895-0111
  • 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 K895-0111 available by request