8013-8200 Screening compound: 1-allyl-5-[(E)-1-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

8013-8200 Screening compound: 1-allyl-5-[(E)-1-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
8013-8200 Screening compound: 1-allyl-5-[(E)-1-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-8200
1-allyl-5-[(E)-1-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

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

8013-8200

Molecular Formula

C20H21N3O2S (C20 H21 N3 O2 S)

Compound Name

1-allyl-5-[(E)-1-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

IUPAC name

(5E)-5-({1-azatricyclo[7.3.1.0^{513}]trideca-579(13)-trien-7-yl}methylidene)-1-(prop-2-en-1-yl)-2-sulfanylidene-13-diazinane-46-dione

SMILES

C=CCN(C(/C(/C(N1)=O)=C/c(cc2CCC3)cc4c2N3CCC4)=O)C1=S

InChI

InChI=1S/C20H21N3O2S/c1-2-7-23-19(25)16(18(24)21-20(23)26)12-13-10-14-5-3-8-22-9-4-6-15(11-13)17(14)22/h2,10-12H,1,3-9H2,(H,21,24,26)

InChI Key

UAAYLWLOUNUESO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03196607

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.670

Distribution Coefficient, logD

2.586

Water Solubility, LogSw

-3.22

Polar Surface Area

44.973

Acid Dissociation Constant (pKa)

8.16

Base Dissociation Constant (pKb)

5.94

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

8013-8200 in Drug Discovery

Included in Screening Libraries

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

Human Kinases Annotated Library (2415 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-8200 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-8200?
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What is the minimum amount of 8013-8200 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-8200
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-8200
  • 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 8013-8200 available by request