P618-0517 Screening compound: 1-ethyl-N~3~-[(6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-1H-pyrazole-3-carboxamide

P618-0517 Screening compound: 1-ethyl-N~3~-[(6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-1H-pyrazole-3-carboxamide
P618-0517 Screening compound: 1-ethyl-N~3~-[(6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-1H-pyrazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P618-0517
1-ethyl-N~3~-[(6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-1H-pyrazole-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

P618-0517

Molecular Formula

C21H21N5O2S (C21 H21 N5 O2 S)

Compound Name

1-ethyl-N~3~-[(6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-1H-pyrazole-3-carboxamide

IUPAC name

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

SMILES

CCn(cc1)nc1C(NCc(cc1)cc(Sc2ncccc22)c1N(CC)C2=O)=O

InChI

InChI=1S/C21H21N5O2S/c1-3-25-11-9-16(24-25)19(27)23-13-14-7-8-17-18(12-14)29-20-15(6-5-10-22-20)21(28)26(17)4-2/h5-12H,3-4,13H2,1-2H3,(H,23,27)

InChI Key

VZBCLICUQXUFDC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27606889

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.355

Distribution Coefficient, logD

2.355

Water Solubility, LogSw

-2.94

Polar Surface Area

65.248

Acid Dissociation Constant (pKa)

13.38

Base Dissociation Constant (pKb)

0.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

P618-0517 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with P618-0517 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P618-0517?
Check Price and Availability of P618-0517, 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 P618-0517 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P618-0517
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P618-0517
  • 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 P618-0517 available by request