S397-0558 Screening compound: [4-(2,3-dimethylphenyl)piperazino](1-isopropyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

S397-0558 Screening compound: [4-(2,3-dimethylphenyl)piperazino](1-isopropyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
S397-0558 Screening compound: [4-(2,3-dimethylphenyl)piperazino](1-isopropyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S397-0558
[4-(2,3-dimethylphenyl)piperazino](1-isopropyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

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

S397-0558

Molecular Formula

C22H30N4O2 (C22 H30 N4 O2)

Compound Name

[4-(2,3-dimethylphenyl)piperazino](1-isopropyl-1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

IUPAC name

1-(23-dimethylphenyl)-4-[1-(propan-2-yl)-1H4H6H7H-pyrano[43-c]pyrazole-3-carbonyl]piperazine

SMILES

CC(C)n1nc(C(N(CC2)CCN2c2c(C)c(C)ccc2)=O)c2c1CCOC2

InChI

InChI=1S/C22H30N4O2/c1-15(2)26-20-8-13-28-14-18(20)21(23-26)22(27)25-11-9-24(10-12-25)19-7-5-6-16(3)17(19)4/h5-7,15H,8-14H2,1-4H3

InChI Key

MKKCWKWCQCVVLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32224483

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.51

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.187

Distribution Coefficient, logD

3.187

Water Solubility, LogSw

-3.33

Polar Surface Area

43.373

Acid Dissociation Constant (pKa)

21.75

Base Dissociation Constant (pKb)

2.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.54

S397-0558 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S397-0558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S397-0558?
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What is the minimum amount of S397-0558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S397-0558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S397-0558
  • 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 S397-0558 available by request