P617-0668 Screening compound: N~9~-butyl-6-cyclopropyl-N~9~-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

P617-0668 Screening compound: N~9~-butyl-6-cyclopropyl-N~9~-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
P617-0668 Screening compound: N~9~-butyl-6-cyclopropyl-N~9~-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P617-0668
N~9~-butyl-6-cyclopropyl-N~9~-methyl-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

P617-0668

Molecular Formula

C21H23N3O2S (C21 H23 N3 O2 S)

Compound Name

N~9~-butyl-6-cyclopropyl-N~9~-methyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

IUPAC name

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

SMILES

CCCCN(C)C(c(cc1)cc(Sc2ncccc22)c1N(C1CC1)C2=O)=O

InChI

InChI=1S/C21H23N3O2S/c1-3-4-12-23(2)20(25)14-7-10-17-18(13-14)27-19-16(6-5-11-22-19)21(26)24(17)15-8-9-15/h5-7,10-11,13,15H,3-4,8-9,12H2,1-2H3

InChI Key

TXADVUAGBXVHPF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29022112

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.113

Distribution Coefficient, logD

3.113

Water Solubility, LogSw

-3.44

Polar Surface Area

42.406

Acid Dissociation Constant (pKa)

24.98

Base Dissociation Constant (pKb)

-0.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

P617-0668 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with P617-0668 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P617-0668?
Check Price and Availability of P617-0668, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of P617-0668 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P617-0668
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P617-0668
  • 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 P617-0668 available by request