S529-0646 Screening compound: 2-{5-oxo-2-phenyl-5H,6H,7H,8H,9H-pyrimido[5,4-c]azepin-6-yl}acetic acid

S529-0646 Screening compound: 2-{5-oxo-2-phenyl-5H,6H,7H,8H,9H-pyrimido[5,4-c]azepin-6-yl}acetic acid
S529-0646 Screening compound: 2-{5-oxo-2-phenyl-5H,6H,7H,8H,9H-pyrimido[5,4-c]azepin-6-yl}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S529-0646
2-{5-oxo-2-phenyl-5H,6H,7H,8H,9H-pyrimido[5,4-c]azepin-6-yl}acetic acid

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

S529-0646

Molecular Formula

C16H15N3O3 (C16 H15 N3 O3)

Compound Name

2-{5-oxo-2-phenyl-5H,6H,7H,8H,9H-pyrimido[5,4-c]azepin-6-yl}acetic acid

IUPAC name

2-{5-oxo-2-phenyl-5H6H7H8H9H-pyrimido[54-c]azepin-6-yl}acetic acid

SMILES

OC(CN(CCCc1c2cnc(-c3ccccc3)n1)C2=O)=O

InChI

InChI=1S/C16H15N3O3/c20-14(21)10-19-8-4-7-13-12(16(19)22)9-17-15(18-13)11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,20,21)

InChI Key

SXZTXCKVWQQNCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28897669

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

297.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.457

Distribution Coefficient, logD

-3.524

Water Solubility, LogSw

-1.96

Polar Surface Area

65.894

Acid Dissociation Constant (pKa)

3.42

Base Dissociation Constant (pKb)

2.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

S529-0646 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Aging Library (44940 compounds)

Fragments Library (11262 compounds)

GPCR Targeted Library (31838 compounds)

Integrin Receptors Targeted library (1715 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
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Kinases
  • GPCR
  • Others
Mechanism of action:
  • Epigenetic
  • Receptor's ligands
  • PPI modulators
Structure:
  • Fragments
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S529-0646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S529-0646?
Check Price and Availability of S529-0646, 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 S529-0646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S529-0646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S529-0646
  • 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 S529-0646 available by request