3966-5059 Screening compound: (E)-3-{3-[(1H-1,3-benzimidazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-cyclopropyl-2-propen-1-one

3966-5059 Screening compound: (E)-3-{3-[(1H-1,3-benzimidazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-cyclopropyl-2-propen-1-one
3966-5059 Screening compound: (E)-3-{3-[(1H-1,3-benzimidazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-cyclopropyl-2-propen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3966-5059
(E)-3-{3-[(1H-1,3-benzimidazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-cyclopropyl-2-propen-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

3966-5059

Molecular Formula

C21H20N2O2S (C21 H20 N2 O2 S)

Compound Name

(E)-3-{3-[(1H-1,3-benzimidazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}-1-cyclopropyl-2-propen-1-one

IUPAC name

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

SMILES

COc1c(CSc2nc(cccc3)c3[nH]2)cc(/C=C/C(C2CC2)=O)cc1

InChI

InChI=1S/C21H20N2O2S/c1-25-20-11-7-14(6-10-19(24)15-8-9-15)12-16(20)13-26-21-22-17-4-2-3-5-18(17)23-21/h2-7,10-12,15H,8-9,13H2,1H3,(H,22,23)

InChI Key

WHYNNNDIYNCTCH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02999409

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.47

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

4.483

Distribution Coefficient, logD

4.476

Water Solubility, LogSw

-4.41

Polar Surface Area

39.109

Acid Dissociation Constant (pKa)

10.43

Base Dissociation Constant (pKb)

5.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.81

3966-5059 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3966-5059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3966-5059?
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What is the minimum amount of 3966-5059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3966-5059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3966-5059
  • 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 3966-5059 available by request