P617-0455 Screening compound: N~9~-(3,4-dimethoxybenzyl)-6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

P617-0455 Screening compound: N~9~-(3,4-dimethoxybenzyl)-6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
P617-0455 Screening compound: N~9~-(3,4-dimethoxybenzyl)-6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P617-0455
N~9~-(3,4-dimethoxybenzyl)-6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-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

P617-0455

Molecular Formula

C24H23N3O4S (C24 H23 N3 O4 S)

Compound Name

N~9~-(3,4-dimethoxybenzyl)-6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

IUPAC name

N-[(34-dimethoxyphenyl)methyl]-10-ethyl-9-oxo-2-thia-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-14-carboxamide

SMILES

CCN(c(ccc(C(NCc(cc1)cc(OC)c1OC)=O)c1)c1Sc1ncccc11)C1=O

InChI

InChI=1S/C24H23N3O4S/c1-4-27-18-9-8-16(13-21(18)32-23-17(24(27)29)6-5-11-25-23)22(28)26-14-15-7-10-19(30-2)20(12-15)31-3/h5-13H,4,14H2,1-3H3,(H,26,28)

InChI Key

VTCIBFPRLQSVOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29022134

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.229

Distribution Coefficient, logD

3.229

Water Solubility, LogSw

-3.61

Polar Surface Area

66.124

Acid Dissociation Constant (pKa)

12.97

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

P617-0455 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with P617-0455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P617-0455?
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What is the minimum amount of P617-0455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P617-0455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P617-0455
  • 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 P617-0455 available by request