M789-0098 Screening compound: 3-[(4-butylpiperazino)carbonyl]-1-(4-methylphenyl)-4lambda~6~-pyrido[2,3-e][1,3,4]thiadiazine-4,4(1H)-dione

M789-0098 Screening compound: 3-[(4-butylpiperazino)carbonyl]-1-(4-methylphenyl)-4lambda~6~-pyrido[2,3-e][1,3,4]thiadiazine-4,4(1H)-dione
M789-0098 Screening compound: 3-[(4-butylpiperazino)carbonyl]-1-(4-methylphenyl)-4lambda~6~-pyrido[2,3-e][1,3,4]thiadiazine-4,4(1H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound M789-0098
3-[(4-butylpiperazino)carbonyl]-1-(4-methylphenyl)-4lambda~6~-pyrido[2,3-e][1,3,4]thiadiazine-4,4(1H)-dione

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

M789-0098

Molecular Formula

C22H27N5O3S (C22 H27 N5 O3 S)

Compound Name

3-[(4-butylpiperazino)carbonyl]-1-(4-methylphenyl)-4lambda~6~-pyrido[2,3-e][1,3,4]thiadiazine-4,4(1H)-dione

IUPAC name

3-(4-butylpiperazine-1-carbonyl)-1-(4-methylphenyl)-1H-4lambda6-pyrido[23-e][134]thiadiazine-44-dione

SMILES

CCCCN(CC1)CCN1C(C1=NN(c2ccc(C)cc2)c(nccc2)c2S1(=O)=O)=O

InChI

InChI=1S/C22H27N5O3S/c1-3-4-12-25-13-15-26(16-14-25)22(28)21-24-27(18-9-7-17(2)8-10-18)20-19(31(21,29)30)6-5-11-23-20/h5-11H,3-4,12-16H2,1-2H3

InChI Key

IVTHHWFNRFHGAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27554280

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.562

Distribution Coefficient, logD

2.541

Water Solubility, LogSw

-2.68

Polar Surface Area

73.040

Acid Dissociation Constant (pKa)

28.35

Base Dissociation Constant (pKb)

6.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

M789-0098 in Drug Discovery

Included in Screening Libraries

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with M789-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M789-0098?
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What is the minimum amount of M789-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M789-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M789-0098
  • 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 M789-0098 available by request