8017-5564 Screening compound: [2-(1-adamantyl)-1,3-thiazol-4-yl]methyl (5,7-dichloro-6-methyl-1,3-benzoxazol-2-yl) sulfide

8017-5564 Screening compound: [2-(1-adamantyl)-1,3-thiazol-4-yl]methyl (5,7-dichloro-6-methyl-1,3-benzoxazol-2-yl) sulfide
8017-5564 Screening compound: [2-(1-adamantyl)-1,3-thiazol-4-yl]methyl (5,7-dichloro-6-methyl-1,3-benzoxazol-2-yl) sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5564
[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl (5,7-dichloro-6-methyl-1,3-benzoxazol-2-yl) sulfide

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

8017-5564

Molecular Formula

C22H22Cl2N2OS2 (C22 H22 Cl2 N2 OS2)

Compound Name

[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl (5,7-dichloro-6-methyl-1,3-benzoxazol-2-yl) sulfide

IUPAC name

2-({[2-(adamantan-1-yl)-13-thiazol-4-yl]methyl}sulfanyl)-57-dichloro-6-methyl-13-benzoxazole

SMILES

Cc(c(Cl)cc1c2oc(SCc3csc(C4(CC(C5)C6)CC6CC5C4)n3)n1)c2Cl

InChI

InChI=1S/C22H22Cl2N2OS2/c1-11-16(23)5-17-19(18(11)24)27-21(26-17)29-10-15-9-28-20(25-15)22-6-12-2-13(7-22)4-14(3-12)8-22/h5,9,12-14H,2-4,6-8,10H2,1H3

InChI Key

HSGAMCCTWVEKQH-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

8.546

Distribution Coefficient, logD

8.546

Water Solubility, LogSw

-7.24

Polar Surface Area

27.126

Acid Dissociation Constant (pKa)

24.63

Base Dissociation Constant (pKb)

3.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.54

8017-5564 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8017-5564 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5564?
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What is the minimum amount of 8017-5564 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5564
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5564
  • 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 8017-5564 available by request