P895-0009 Screening compound: 2-ethoxy-N~1~-(6-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide

P895-0009 Screening compound: 2-ethoxy-N~1~-(6-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
P895-0009 Screening compound: 2-ethoxy-N~1~-(6-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P895-0009
2-ethoxy-N~1~-(6-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide

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

P895-0009

Molecular Formula

C22H19N3O3S (C22 H19 N3 O3 S)

Compound Name

2-ethoxy-N~1~-(6-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide

IUPAC name

2-ethoxy-N-{10-methyl-9-oxo-2-thia-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaen-14-yl}benzamide

SMILES

CCOc(cccc1)c1C(Nc(cc1)cc(Sc2ncccc22)c1N(C)C2=O)=O

InChI

InChI=1S/C22H19N3O3S/c1-3-28-18-9-5-4-7-15(18)20(26)24-14-10-11-17-19(13-14)29-21-16(8-6-12-23-21)22(27)25(17)2/h4-13H,3H2,1-2H3,(H,24,26)

InChI Key

JPUFEMLLGGPGEU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29026617

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.400

Distribution Coefficient, logD

3.400

Water Solubility, LogSw

-3.86

Polar Surface Area

56.792

Acid Dissociation Constant (pKa)

10.48

Base Dissociation Constant (pKb)

0.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

P895-0009 in Drug Discovery

Included in Screening Libraries

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

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with P895-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P895-0009?
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What is the minimum amount of P895-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P895-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P895-0009
  • 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 P895-0009 available by request