C775-0172 Screening compound: N~1~-{3-[benzyl(ethyl)amino]propyl}-2-(2,2-dimethyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide

C775-0172 Screening compound: N~1~-{3-[benzyl(ethyl)amino]propyl}-2-(2,2-dimethyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide
C775-0172 Screening compound: N~1~-{3-[benzyl(ethyl)amino]propyl}-2-(2,2-dimethyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C775-0172
N~1~-{3-[benzyl(ethyl)amino]propyl}-2-(2,2-dimethyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,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

C775-0172

Molecular Formula

C25H33N3O4S (C25 H33 N3 O4 S)

Compound Name

N~1~-{3-[benzyl(ethyl)amino]propyl}-2-(2,2-dimethyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide

IUPAC name

N-{3-[benzyl(ethyl)amino]propyl}-2-(22-dimethyl-114-trioxo-2345-tetrahydro-1lambda65-benzothiazepin-5-yl)acetamide

SMILES

CCN(CCCNC(CN(c(cccc1)c1S(C(C)(C)C1)(=O)=O)C1=O)=O)Cc1ccccc1

InChI

InChI=1S/C25H33N3O4S/c1-4-27(18-20-11-6-5-7-12-20)16-10-15-26-23(29)19-28-21-13-8-9-14-22(21)33(31,32)25(2,3)17-24(28)30/h5-9,11-14H,4,10,15-19H2,1-3H3,(H,26,29)

InChI Key

ZQAYHLVHYPFOND-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.523

Distribution Coefficient, logD

0.876

Water Solubility, LogSw

-2.73

Polar Surface Area

72.930

Acid Dissociation Constant (pKa)

15.51

Base Dissociation Constant (pKb)

9.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.00

C775-0172 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C775-0172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C775-0172?
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What is the minimum amount of C775-0172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C775-0172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C775-0172
  • 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 C775-0172 available by request