S529-0393 Screening compound: 2-{2-CYCLOPROPYL-5-OXO-5H,6H,7H,8H,9H-PYRIMIDO[5,4-C]AZEPIN-6-YL}-N-[2-(4-ETHYLPIPERAZIN-1-YL)ETHYL]ACETAMIDE

S529-0393 Screening compound: 2-{2-CYCLOPROPYL-5-OXO-5H,6H,7H,8H,9H-PYRIMIDO[5,4-C]AZEPIN-6-YL}-N-[2-(4-ETHYLPIPERAZIN-1-YL)ETHYL]ACETAMIDE
S529-0393 Screening compound: 2-{2-CYCLOPROPYL-5-OXO-5H,6H,7H,8H,9H-PYRIMIDO[5,4-C]AZEPIN-6-YL}-N-[2-(4-ETHYLPIPERAZIN-1-YL)ETHYL]ACETAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound S529-0393
2-{2-CYCLOPROPYL-5-OXO-5H,6H,7H,8H,9H-PYRIMIDO[5,4-C]AZEPIN-6-YL}-N-[2-(4-ETHYLPIPERAZIN-1-YL)ETHYL]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

S529-0393

Molecular Formula

C21H32N6O2 (C21 H32 N6 O2)

Compound Name

2-{2-CYCLOPROPYL-5-OXO-5H,6H,7H,8H,9H-PYRIMIDO[5,4-C]AZEPIN-6-YL}-N-[2-(4-ETHYLPIPERAZIN-1-YL)ETHYL]ACETAMIDE

IUPAC name

2-{2-cyclopropyl-5-oxo-5H6H7H8H9H-pyrimido[54-c]azepin-6-yl}-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide

SMILES

CCN1CCN(CCNC(CN(CCCc2c3cnc(C4CC4)n2)C3=O)=O)CC1

InChI

InChI=1S/C21H32N6O2/c1-2-25-10-12-26(13-11-25)9-7-22-19(28)15-27-8-3-4-18-17(21(27)29)14-23-20(24-18)16-5-6-16/h14,16H,2-13,15H2,1H3,(H,22,28)

InChI Key

FHUBCDDNERAZQL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29014602

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.110

Distribution Coefficient, logD

-0.903

Water Solubility, LogSw

-1.76

Polar Surface Area

69.594

Acid Dissociation Constant (pKa)

14.05

Base Dissociation Constant (pKb)

8.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

71.40

S529-0393 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S529-0393 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S529-0393?
Check Price and Availability of S529-0393, 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 S529-0393 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S529-0393
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S529-0393
  • 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 S529-0393 available by request