K048-0030 Screening compound: N~1~-(3-fluorophenyl)-2-[(E)-1-(8-hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylidene]-1-hydrazinecarbothioamide

K048-0030 Screening compound: N~1~-(3-fluorophenyl)-2-[(E)-1-(8-hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylidene]-1-hydrazinecarbothioamide
K048-0030 Screening compound: N~1~-(3-fluorophenyl)-2-[(E)-1-(8-hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylidene]-1-hydrazinecarbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K048-0030
N~1~-(3-fluorophenyl)-2-[(E)-1-(8-hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylidene]-1-hydrazinecarbothioamide

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

K048-0030

Molecular Formula

C20H21FN4OS (C20 H21 FN4 OS)

Compound Name

N~1~-(3-fluorophenyl)-2-[(E)-1-(8-hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methylidene]-1-hydrazinecarbothioamide

IUPAC name

1-(3-fluorophenyl)-3-[(E)-({6-hydroxy-1-azatricyclo[7.3.1.0^{513}]trideca-579(13)-trien-7-yl}methylidene)amino]thiourea

SMILES

Oc1c(/C=N/NC(Nc2cc(F)ccc2)=S)cc2c3c1CCCN3CCC2

InChI

InChI=1S/C20H21FN4OS/c21-15-5-1-6-16(11-15)23-20(27)24-22-12-14-10-13-4-2-8-25-9-3-7-17(18(13)25)19(14)26/h1,5-6,10-12,26H,2-4,7-9H2,(H2,23,24,27)

InChI Key

YOPXRXPRSHCHNI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01248530

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.863

Distribution Coefficient, logD

4.853

Water Solubility, LogSw

-4.61

Polar Surface Area

50.647

Acid Dissociation Constant (pKa)

12.24

Base Dissociation Constant (pKb)

5.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

K048-0030 in Drug Discovery

Included in Screening Libraries

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 K048-0030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K048-0030?
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What is the minimum amount of K048-0030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K048-0030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K048-0030
  • 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 K048-0030 available by request