M447-0449 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-oxo-8-piperidino[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide

M447-0449 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-oxo-8-piperidino[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide
M447-0449 Screening compound: N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-oxo-8-piperidino[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M447-0449
N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-oxo-8-piperidino[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide

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

M447-0449

Molecular Formula

C21H21N7O4S (C21 H21 N7 O4 S)

Compound Name

N~1~-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-oxo-8-piperidino[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-2(3H)-yl]acetamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-[5-oxo-11-(piperidin-1-yl)-12-thia-346810-pentaazatricyclo[7.3.0.0^{26}]dodeca-1(9)2710-tetraen-4-yl]acetamide

SMILES

O=C(CN1N=C(c(sc(N2CCCCC2)n2)c2N=C2)N2C1=O)Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C21H21N7O4S/c29-16(23-13-4-5-14-15(10-13)32-9-8-31-14)11-28-21(30)27-12-22-18-17(19(27)25-28)33-20(24-18)26-6-2-1-3-7-26/h4-5,10,12H,1-3,6-9,11H2,(H,23,29)

InChI Key

GCTFSKRTQPISEH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27542063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.137

Distribution Coefficient, logD

2.135

Water Solubility, LogSw

-3.02

Polar Surface Area

94.509

Acid Dissociation Constant (pKa)

12.03

Base Dissociation Constant (pKb)

4.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

M447-0449 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 M447-0449 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M447-0449?
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What is the minimum amount of M447-0449 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M447-0449
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M447-0449
  • 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 M447-0449 available by request