4449-0513 Screening compound: (5E)-5-({1-[4-(adamantan-1-yl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylidene)imidazolidine-2,4-dione

4449-0513 Screening compound: (5E)-5-({1-[4-(adamantan-1-yl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylidene)imidazolidine-2,4-dione
4449-0513 Screening compound: (5E)-5-({1-[4-(adamantan-1-yl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylidene)imidazolidine-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4449-0513
(5E)-5-({1-[4-(adamantan-1-yl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylidene)imidazolidine-2,4-dione

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

4449-0513

Molecular Formula

C26H29N3O2 (C26 H29 N3 O2)

Compound Name

(5E)-5-({1-[4-(adamantan-1-yl)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}methylidene)imidazolidine-2,4-dione

IUPAC name

(5E)-5-({1-[4-(adamantan-1-yl)phenyl]-25-dimethyl-1H-pyrrol-3-yl}methylidene)imidazolidine-24-dione

SMILES

Cc1cc(/C=C(\C(N2)=O)/NC2=O)c(C)n1-c1ccc(C2(CC(C3)C4)CC4CC3C2)cc1

InChI

InChI=1S/C26H29N3O2/c1-15-7-20(11-23-24(30)28-25(31)27-23)16(2)29(15)22-5-3-21(4-6-22)26-12-17-8-18(13-26)10-19(9-17)14-26/h3-7,11,17-19H,8-10,12-14H2,1-2H3,(H2,27,28,30,31)

InChI Key

SWACCBANPOOSCH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03729010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.54

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.155

Distribution Coefficient, logD

5.155

Water Solubility, LogSw

-5.09

Polar Surface Area

51.738

Acid Dissociation Constant (pKa)

10.27

Base Dissociation Constant (pKb)

1.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

4449-0513 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Anti-HIV1 Library (19540 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4449-0513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4449-0513?
Check Price and Availability of 4449-0513, 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 4449-0513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4449-0513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4449-0513
  • 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 4449-0513 available by request