P617-0458 Screening compound: methyl 3-{[(6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)carbonyl]amino}benzoate

P617-0458 Screening compound: methyl 3-{[(6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)carbonyl]amino}benzoate
P617-0458 Screening compound: methyl 3-{[(6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound P617-0458
methyl 3-{[(6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)carbonyl]amino}benzoate

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

P617-0458

Molecular Formula

C23H19N3O4S (C23 H19 N3 O4 S)

Compound Name

methyl 3-{[(6-ethyl-5-oxo-5,6-dihydropyrido[2,3-b][1,5]benzothiazepin-9-yl)carbonyl]amino}benzoate

IUPAC name

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

SMILES

CCN(c(ccc(C(Nc1cc(C(OC)=O)ccc1)=O)c1)c1Sc1ncccc11)C1=O

InChI

InChI=1S/C23H19N3O4S/c1-3-26-18-10-9-14(13-19(18)31-21-17(22(26)28)8-5-11-24-21)20(27)25-16-7-4-6-15(12-16)23(29)30-2/h4-13H,3H2,1-2H3,(H,25,27)

InChI Key

XJSVMZUTPXDMSL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29022136

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.219

Distribution Coefficient, logD

4.219

Water Solubility, LogSw

-4.30

Polar Surface Area

70.714

Acid Dissociation Constant (pKa)

10.40

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

P617-0458 in Drug Discovery

Included in Screening Libraries

SH2 Library (10483 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Endocrine
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • PPI modulators
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with P617-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P617-0458?
Check Price and Availability of P617-0458, 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 P617-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P617-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P617-0458
  • 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 P617-0458 available by request