C758-0049 Screening compound: N~1~-(3,4-dimethoxyphenethyl)-2-(1,4-dioxo-1,2,3,4-tetrahydro-5H-1lambda~4~,5-benzothiazepin-5-yl)acetamide

C758-0049 Screening compound: N~1~-(3,4-dimethoxyphenethyl)-2-(1,4-dioxo-1,2,3,4-tetrahydro-5H-1lambda~4~,5-benzothiazepin-5-yl)acetamide
C758-0049 Screening compound: N~1~-(3,4-dimethoxyphenethyl)-2-(1,4-dioxo-1,2,3,4-tetrahydro-5H-1lambda~4~,5-benzothiazepin-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C758-0049
N~1~-(3,4-dimethoxyphenethyl)-2-(1,4-dioxo-1,2,3,4-tetrahydro-5H-1lambda~4~,5-benzothiazepin-5-yl)acetamide

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

C758-0049

Molecular Formula

C21H24N2O5S (C21 H24 N2 O5 S)

Compound Name

N~1~-(3,4-dimethoxyphenethyl)-2-(1,4-dioxo-1,2,3,4-tetrahydro-5H-1lambda~4~,5-benzothiazepin-5-yl)acetamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-2-(14-dioxo-2345-tetrahydro-1lambda45-benzothiazepin-5-yl)acetamide

SMILES

COc(ccc(CCNC(CN(c(cccc1)c1S(CC1)=O)C1=O)=O)c1)c1OC

InChI

InChI=1S/C21H26N2O5S/c1-27-17-8-7-15(13-18(17)28-2)9-11-22-20(24)14-23-16-5-3-4-6-19(16)29(26)12-10-21(23)25/h3-8,13H,9-12,14,29H2,1-2H3,(H,22,24)

InChI Key

NUICJOIGYZQPNS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14791724

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.876

Distribution Coefficient, logD

0.876

Water Solubility, LogSw

-2.41

Polar Surface Area

70.681

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

0.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C758-0049 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C758-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C758-0049?
Check Price and Availability of C758-0049, 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 C758-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C758-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C758-0049
  • 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 C758-0049 available by request