8013-4533 Screening compound: N~1~-(3-{[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino}phenyl)-1-adamantanecarboxamide

8013-4533 Screening compound: N~1~-(3-{[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino}phenyl)-1-adamantanecarboxamide
8013-4533 Screening compound: N~1~-(3-{[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino}phenyl)-1-adamantanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-4533
N~1~-(3-{[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino}phenyl)-1-adamantanecarboxamide

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

8013-4533

Molecular Formula

C26H27N3O3S (C26 H27 N3 O3 S)

Compound Name

N~1~-(3-{[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino}phenyl)-1-adamantanecarboxamide

IUPAC name

N-{3-[2-(13-benzoxazol-2-ylsulfanyl)acetamido]phenyl}adamantane-1-carboxamide

SMILES

O=C(CSc1nc(cccc2)c2o1)Nc1cc(NC(C2(CC(C3)C4)CC4CC3C2)=O)ccc1

InChI

InChI=1S/C26H27N3O3S/c30-23(15-33-25-29-21-6-1-2-7-22(21)32-25)27-19-4-3-5-20(11-19)28-24(31)26-12-16-8-17(13-26)10-18(9-16)14-26/h1-7,11,16-18H,8-10,12-15H2,(H,27,30)(H,28,31)

InChI Key

BQYBKVLDQYWSHZ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.186

Distribution Coefficient, logD

6.186

Water Solubility, LogSw

-6.02

Polar Surface Area

62.904

Acid Dissociation Constant (pKa)

12.22

Base Dissociation Constant (pKb)

-0.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.31

8013-4533 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 8013-4533 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-4533?
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What is the minimum amount of 8013-4533 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-4533
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-4533
  • 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 8013-4533 available by request