8009-0064 Screening compound: 3-[(4Z)-4-(phenylimino)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]benzoic acid

8009-0064 Screening compound: 3-[(4Z)-4-(phenylimino)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]benzoic acid
8009-0064 Screening compound: 3-[(4Z)-4-(phenylimino)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-0064
3-[(4Z)-4-(phenylimino)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]benzoic acid

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

8009-0064

Molecular Formula

C21H21N3O2S (C21 H21 N3 O2 S)

Compound Name

3-[(4Z)-4-(phenylimino)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]benzoic acid

IUPAC name

3-[(4Z)-4-(phenylimino)-2-sulfanylidene-13-diazaspiro[4.5]decan-1-yl]benzoic acid

SMILES

OC(c1cccc(N(C2(CCCCC2)/C(/N2)=N/c3ccccc3)C2=S)c1)=O

InChI

InChI=1S/C21H21N3O2S/c25-18(26)15-8-7-11-17(14-15)24-20(27)23-19(21(24)12-5-2-6-13-21)22-16-9-3-1-4-10-16/h1,3-4,7-11,14H,2,5-6,12-13H2,(H,25,26)(H,22,23,27)

InChI Key

XJSDIYGWAFKVCU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01460719

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.543

Distribution Coefficient, logD

1.857

Water Solubility, LogSw

-4.25

Polar Surface Area

49.942

Acid Dissociation Constant (pKa)

4.72

Base Dissociation Constant (pKb)

6.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

8009-0064 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8009-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-0064?
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What is the minimum amount of 8009-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-0064
  • 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 8009-0064 available by request