8013-0786 Screening compound: 4-(1-acetyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

8013-0786 Screening compound: 4-(1-acetyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
8013-0786 Screening compound: 4-(1-acetyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0786
4-(1-acetyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-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

8013-0786

Molecular Formula

C15H13N3O5 (C15 H13 N3 O5)

Compound Name

4-(1-acetyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione

IUPAC name

4-(1-acetyl-24-dioxo-1234-tetrahydropyrimidin-5-yl)-4-azatricyclo[5.2.1.0^{26}]dec-8-ene-35-dione

SMILES

CC(N(C=C(C(N1)=O)N(C(C2C3C4C=CC2C4)=O)C3=O)C1=O)=O

InChI

InChI=1S/C15H13N3O5/c1-6(19)17-5-9(12(20)16-15(17)23)18-13(21)10-7-2-3-8(4-7)11(10)14(18)22/h2-3,5,7-8,10-11H,4H2,1H3,(H,16,20,23)

InChI Key

XLYVPLHMGWNYRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408782

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.29

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-1.287

Distribution Coefficient, logD

-7.709

Water Solubility, LogSw

-1.26

Polar Surface Area

84.051

Acid Dissociation Constant (pKa)

0.98

Base Dissociation Constant (pKb)

-5.12

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

40.00

8013-0786 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with 8013-0786 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0786?
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What is the minimum amount of 8013-0786 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0786
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0786
  • 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 8013-0786 available by request