1348-1172 Screening compound: 4-chloro-2-[(E)-({2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-6-nitrophenol

1348-1172 Screening compound: 4-chloro-2-[(E)-({2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-6-nitrophenol
1348-1172 Screening compound: 4-chloro-2-[(E)-({2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-6-nitrophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 1348-1172
4-chloro-2-[(E)-({2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-6-nitrophenol

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

1348-1172

Molecular Formula

C18H15ClN4O3S (C18 H15 ClN4 O3 S)

Compound Name

4-chloro-2-[(E)-({2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-6-nitrophenol

IUPAC name

4-chloro-2-[(E)-({2-[(35-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}imino)methyl]-6-nitrophenol

SMILES

Cc([nH]nc1C)c1Sc(cccc1)c1/N=C/c1cc(Cl)cc([N+]([O-])=O)c1O

InChI

InChI=1S/C18H15ClN4O3S/c1-10-18(11(2)22-21-10)27-16-6-4-3-5-14(16)20-9-12-7-13(19)8-15(17(12)24)23(25)26/h3-9,24H,1-2H3,(H,21,22)

InChI Key

NACPBYJBSRNCOT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00295375

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.86

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.806

Distribution Coefficient, logD

2.583

Water Solubility, LogSw

-4.60

Polar Surface Area

79.871

Acid Dissociation Constant (pKa)

5.18

Base Dissociation Constant (pKb)

3.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

1348-1172 in Drug Discovery

Included in Screening Libraries

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

Frequent Hitters Library (7624 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1348-1172 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1348-1172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1348-1172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1348-1172
  • 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 1348-1172 available by request