E523-0442 Screening compound: N~1~-(4-methylcyclohexyl)-3-[6-oxopyrido[2,3-b][1,4]benzothiazepin-5(6H)-yl]propanamide

E523-0442 Screening compound: N~1~-(4-methylcyclohexyl)-3-[6-oxopyrido[2,3-b][1,4]benzothiazepin-5(6H)-yl]propanamide
E523-0442 Screening compound: N~1~-(4-methylcyclohexyl)-3-[6-oxopyrido[2,3-b][1,4]benzothiazepin-5(6H)-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E523-0442
N~1~-(4-methylcyclohexyl)-3-[6-oxopyrido[2,3-b][1,4]benzothiazepin-5(6H)-yl]propanamide

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

E523-0442

Molecular Formula

C22H25N3O2S (C22 H25 N3 O2 S)

Compound Name

N~1~-(4-methylcyclohexyl)-3-[6-oxopyrido[2,3-b][1,4]benzothiazepin-5(6H)-yl]propanamide

IUPAC name

N-(4-methylcyclohexyl)-3-{10-oxo-2-thia-49-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-9-yl}propanamide

SMILES

CC(CC1)CCC1NC(CCN(c1cccnc1Sc1c2cccc1)C2=O)=O

InChI

InChI=1S/C22H25N3O2S/c1-15-8-10-16(11-9-15)24-20(26)12-14-25-18-6-4-13-23-21(18)28-19-7-3-2-5-17(19)22(25)27/h2-7,13,15-16H,8-12,14H2,1H3,(H,24,26)

InChI Key

KATHNKMFZZCPAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14894636

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.350

Distribution Coefficient, logD

4.350

Water Solubility, LogSw

-4.19

Polar Surface Area

50.628

Acid Dissociation Constant (pKa)

14.87

Base Dissociation Constant (pKb)

3.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

E523-0442 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with E523-0442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E523-0442?
Check Price and Availability of E523-0442, 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 E523-0442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E523-0442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E523-0442
  • 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 E523-0442 available by request