8013-1047 Screening compound: 7-[2-(adamantan-1-yl)-2-oxoethyl]-8-(cyclohexylamino)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

8013-1047 Screening compound: 7-[2-(adamantan-1-yl)-2-oxoethyl]-8-(cyclohexylamino)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8013-1047 Screening compound: 7-[2-(adamantan-1-yl)-2-oxoethyl]-8-(cyclohexylamino)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1047
7-[2-(adamantan-1-yl)-2-oxoethyl]-8-(cyclohexylamino)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

8013-1047

Molecular Formula

C25H35N5O3 (C25 H35 N5 O3)

Compound Name

7-[2-(adamantan-1-yl)-2-oxoethyl]-8-(cyclohexylamino)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[2-(adamantan-1-yl)-2-oxoethyl]-8-(cyclohexylamino)-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(CC(C3(CC(C4)C5)CC5CC4C3)=O)c(NC3CCCCC3)n1)C2=O

InChI

InChI=1S/C25H35N5O3/c1-28-21-20(22(32)29(2)24(28)33)30(23(27-21)26-18-6-4-3-5-7-18)14-19(31)25-11-15-8-16(12-25)10-17(9-15)13-25/h15-18H,3-14H2,1-2H3,(H,26,27)

InChI Key

WJUNOUCEGRCGDV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408999

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.400

Distribution Coefficient, logD

5.400

Water Solubility, LogSw

-5.21

Polar Surface Area

67.852

Acid Dissociation Constant (pKa)

15.53

Base Dissociation Constant (pKb)

2.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

76.00

8013-1047 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8013-1047 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-1047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1047
  • 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 8013-1047 available by request