K413-0509 Screening compound: 1-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1H-indol-3-ylsulfanyl)ethan-1-one

K413-0509 Screening compound: 1-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1H-indol-3-ylsulfanyl)ethan-1-one
K413-0509 Screening compound: 1-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1H-indol-3-ylsulfanyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K413-0509
1-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1H-indol-3-ylsulfanyl)ethan-1-one

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

K413-0509

Molecular Formula

C23H18FN3OS2 (C23 H18 FN3 OS2)

Compound Name

1-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-(1H-indol-3-ylsulfanyl)ethan-1-one

IUPAC name

1-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-(1H-indol-3-ylsulfanyl)ethan-1-one

SMILES

O=C(CSc1c[nH]c2c1cccc2)N(C(C1)c(cc2)ccc2F)N=C1c1cccs1

InChI

InChI=1S/C23H18FN3OS2/c24-16-9-7-15(8-10-16)20-12-19(21-6-3-11-29-21)26-27(20)23(28)14-30-22-13-25-18-5-2-1-4-17(18)22/h1-11,13,20,25H,12,14H2/t20-/m1/s1

InChI Key

LOJRCWALYXPIAU-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD04453603

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.553

Distribution Coefficient, logD

5.553

Water Solubility, LogSw

-6.05

Polar Surface Area

37.476

Acid Dissociation Constant (pKa)

17.77

Base Dissociation Constant (pKb)

-0.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.00

K413-0509 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K413-0509 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K413-0509?
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What is the minimum amount of K413-0509 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K413-0509
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K413-0509
  • 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 K413-0509 available by request