S397-0268 Screening compound: 2-{4-[1-(cyclopropylmethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl]piperazin-1-yl}-1-(4-methylpiperazin-1-yl)ethan-1-one

S397-0268 Screening compound: 2-{4-[1-(cyclopropylmethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl]piperazin-1-yl}-1-(4-methylpiperazin-1-yl)ethan-1-one
S397-0268 Screening compound: 2-{4-[1-(cyclopropylmethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl]piperazin-1-yl}-1-(4-methylpiperazin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S397-0268
2-{4-[1-(cyclopropylmethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl]piperazin-1-yl}-1-(4-methylpiperazin-1-yl)ethan-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

S397-0268

Molecular Formula

C22H34N6O3 (C22 H34 N6 O3)

Compound Name

2-{4-[1-(cyclopropylmethyl)-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carbonyl]piperazin-1-yl}-1-(4-methylpiperazin-1-yl)ethan-1-one

IUPAC name

2-{4-[1-(cyclopropylmethyl)-1H4H6H7H-pyrano[43-c]pyrazole-3-carbonyl]piperazin-1-yl}-1-(4-methylpiperazin-1-yl)ethan-1-one

SMILES

CN(CC1)CCN1C(CN(CC1)CCN1C(c1nn(CC2CC2)c2c1COCC2)=O)=O

InChI

InChI=1S/C22H34N6O3/c1-24-5-9-26(10-6-24)20(29)15-25-7-11-27(12-8-25)22(30)21-18-16-31-13-4-19(18)28(23-21)14-17-2-3-17/h17H,2-16H2,1H3

InChI Key

WHDGHUWYRNSCGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32224542

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.896

Distribution Coefficient, logD

-1.026

Water Solubility, LogSw

0.21

Polar Surface Area

63.607

Acid Dissociation Constant (pKa)

21.75

Base Dissociation Constant (pKb)

6.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

77.27

S397-0268 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S397-0268 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S397-0268?
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What is the minimum amount of S397-0268 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S397-0268
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S397-0268
  • 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 S397-0268 available by request