3966-5010 Screening compound: (2E)-1-(adamantan-1-yl)-3-{3-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}prop-2-en-1-one

3966-5010 Screening compound: (2E)-1-(adamantan-1-yl)-3-{3-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}prop-2-en-1-one
3966-5010 Screening compound: (2E)-1-(adamantan-1-yl)-3-{3-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}prop-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3966-5010
(2E)-1-(adamantan-1-yl)-3-{3-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}prop-2-en-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

3966-5010

Molecular Formula

C28H30N2O2S (C28 H30 N2 O2 S)

Compound Name

(2E)-1-(adamantan-1-yl)-3-{3-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}prop-2-en-1-one

IUPAC name

(2E)-1-(adamantan-1-yl)-3-{3-[(1H-13-benzodiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}prop-2-en-1-one

SMILES

COc1c(CSc2nc(cccc3)c3[nH]2)cc(/C=C/C(C2(CC(C3)C4)CC4CC3C2)=O)cc1

InChI

InChI=1S/C28H30N2O2S/c1-32-25-8-6-18(13-22(25)17-33-27-29-23-4-2-3-5-24(23)30-27)7-9-26(31)28-14-19-10-20(15-28)12-21(11-19)16-28/h2-9,13,19-21H,10-12,14-17H2,1H3,(H,29,30)

InChI Key

MVTNDQYHVUKHLO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03010050

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.62

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.013

Distribution Coefficient, logD

7.006

Water Solubility, LogSw

-5.75

Polar Surface Area

38.619

Acid Dissociation Constant (pKa)

10.43

Base Dissociation Constant (pKb)

5.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

3966-5010 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with 3966-5010 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-5010?
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What is the minimum amount of 3966-5010 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-5010
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-5010
  • 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 3966-5010 available by request