S529-0456 Screening compound: N~1~-(3-fluorobenzyl)-2-[2-(methoxymethyl)-5-oxo-5,7,8,9-tetrahydro-6H-pyrimido[5,4-c]azepin-6-yl]acetamide

S529-0456 Screening compound: N~1~-(3-fluorobenzyl)-2-[2-(methoxymethyl)-5-oxo-5,7,8,9-tetrahydro-6H-pyrimido[5,4-c]azepin-6-yl]acetamide
S529-0456 Screening compound: N~1~-(3-fluorobenzyl)-2-[2-(methoxymethyl)-5-oxo-5,7,8,9-tetrahydro-6H-pyrimido[5,4-c]azepin-6-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S529-0456
N~1~-(3-fluorobenzyl)-2-[2-(methoxymethyl)-5-oxo-5,7,8,9-tetrahydro-6H-pyrimido[5,4-c]azepin-6-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

S529-0456

Molecular Formula

C19H21FN4O3 (C19 H21 FN4 O3)

Compound Name

N~1~-(3-fluorobenzyl)-2-[2-(methoxymethyl)-5-oxo-5,7,8,9-tetrahydro-6H-pyrimido[5,4-c]azepin-6-yl]acetamide

IUPAC name

n/a

SMILES

COCc(nc1)nc(CCCN2CC(NCc3cccc(F)c3)=O)c1C2=O

InChI

InChI=1S/C19H21FN4O3/c1-27-12-17-21-10-15-16(23-17)6-3-7-24(19(15)26)11-18(25)22-9-13-4-2-5-14(20)8-13/h2,4-5,8,10H,3,6-7,9,11-12H2,1H3,(H,22,25)

InChI Key

DLFHYUFGRLPTFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29014605

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.885

Distribution Coefficient, logD

0.885

Water Solubility, LogSw

-2.13

Polar Surface Area

71.396

Acid Dissociation Constant (pKa)

13.27

Base Dissociation Constant (pKb)

2.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

S529-0456 in Drug Discovery

Included in Screening Libraries

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S529-0456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S529-0456?
Check Price and Availability of S529-0456, 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 S529-0456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S529-0456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S529-0456
  • 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 S529-0456 available by request