M435-1353 Screening compound: 4-hydroxy-7-methyl-2-oxo-N~3~-phenethyl-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridine-3-carboxamide

M435-1353 Screening compound: 4-hydroxy-7-methyl-2-oxo-N~3~-phenethyl-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridine-3-carboxamide
M435-1353 Screening compound: 4-hydroxy-7-methyl-2-oxo-N~3~-phenethyl-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M435-1353
4-hydroxy-7-methyl-2-oxo-N~3~-phenethyl-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridine-3-carboxamide

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

M435-1353

Molecular Formula

C21H22N2O3S (C21 H22 N2 O3 S)

Compound Name

4-hydroxy-7-methyl-2-oxo-N~3~-phenethyl-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridine-3-carboxamide

IUPAC name

3-hydroxy-11-methyl-5-oxo-N-(2-phenylethyl)-8-thia-6-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3-triene-4-carboxamide

SMILES

CC(CC1)Cc2c1c(C(O)=C(C(NCCc1ccccc1)=O)C(N1)=O)c1s2

InChI

InChI=1S/C21H22N2O3S/c1-12-7-8-14-15(11-12)27-21-16(14)18(24)17(20(26)23-21)19(25)22-10-9-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,22,25)(H2,23,24,26)/t12-/m1/s1

InChI Key

SNIBXIFABBNQTK-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD27541365

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.020

Distribution Coefficient, logD

0.727

Water Solubility, LogSw

-3.49

Polar Surface Area

64.265

Acid Dissociation Constant (pKa)

5.11

Base Dissociation Constant (pKb)

-0.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

M435-1353 in Drug Discovery

Included in Screening Libraries

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 M435-1353 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M435-1353?
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What is the minimum amount of M435-1353 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M435-1353
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M435-1353
  • 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 M435-1353 available by request