M142-0095 Screening compound: 1-(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-{[8-(1-pyrrolidinyl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}-1-ethanone

M142-0095 Screening compound: 1-(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-{[8-(1-pyrrolidinyl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}-1-ethanone
M142-0095 Screening compound: 1-(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-{[8-(1-pyrrolidinyl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound M142-0095
1-(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-{[8-(1-pyrrolidinyl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}-1-ethanone

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

M142-0095

Molecular Formula

C21H21N7O2S2 (C21 H21 N7 O2 S2)

Compound Name

1-(6-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-{[8-(1-pyrrolidinyl)[1,3]thiazolo[5,4-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}-1-ethanone

IUPAC name

1-(6-methyl-34-dihydro-2H-14-benzoxazin-4-yl)-2-{[11-(pyrrolidin-1-yl)-12-thia-346810-pentaazatricyclo[7.3.0.0^{26}]dodeca-1(9)24710-pentaen-5-yl]sulfanyl}ethan-1-one

SMILES

Cc(cc1)cc2c1OCCN2C(CSc1nnc2n1cnc1c2sc(N2CCCC2)n1)=O

InChI

InChI=1S/C21H21N7O2S2/c1-13-4-5-15-14(10-13)27(8-9-30-15)16(29)11-31-21-25-24-19-17-18(22-12-28(19)21)23-20(32-17)26-6-2-3-7-26/h4-5,10,12H,2-3,6-9,11H2,1H3

InChI Key

VKVPQOJZFLNGEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27532250

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.454

Distribution Coefficient, logD

3.454

Water Solubility, LogSw

-3.72

Polar Surface Area

68.753

Acid Dissociation Constant (pKa)

17.43

Base Dissociation Constant (pKb)

2.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

M142-0095 in Drug Discovery

Included in Screening Libraries

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

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with M142-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M142-0095?
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What is the minimum amount of M142-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M142-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M142-0095
  • 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 M142-0095 available by request