K786-0579 Screening compound: 3-({6-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-ylidene}amino)-1-(4-methoxyphenyl)thiourea

K786-0579 Screening compound: 3-({6-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-ylidene}amino)-1-(4-methoxyphenyl)thiourea
K786-0579 Screening compound: 3-({6-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-ylidene}amino)-1-(4-methoxyphenyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-0579
3-({6-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-ylidene}amino)-1-(4-methoxyphenyl)thiourea

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

K786-0579

Molecular Formula

C22H25N3O3S (C22 H25 N3 O3 S)

Compound Name

3-({6-hydroxy-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-4-ylidene}amino)-1-(4-methoxyphenyl)thiourea

IUPAC name

3-({6-hydroxy-34-dihydrospiro[1-benzopyran-21'-cyclohexan]-4-ylidene}amino)-1-(4-methoxyphenyl)thiourea

SMILES

COc(cc1)ccc1NC(N/N=C1/c(cc(cc2)O)c2OC2(CCCCC2)C1)=S

InChI

InChI=1S/C22H25N3O3S/c1-27-17-8-5-15(6-9-17)23-21(29)25-24-19-14-22(11-3-2-4-12-22)28-20-10-7-16(26)13-18(19)20/h5-10,13,26H,2-4,11-12,14H2,1H3,(H2,23,25,29)

InChI Key

VZIYUQDJLNWLJZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03830904

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.920

Distribution Coefficient, logD

4.920

Water Solubility, LogSw

-4.41

Polar Surface Area

61.484

Acid Dissociation Constant (pKa)

11.18

Base Dissociation Constant (pKb)

4.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

K786-0579 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K786-0579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-0579?
Check Price and Availability of K786-0579, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K786-0579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-0579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-0579
  • 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 K786-0579 available by request