2513-1226 Screening compound: ethyl 5-(adamantane-1-carbonyloxy)-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylate

2513-1226 Screening compound: ethyl 5-(adamantane-1-carbonyloxy)-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylate
2513-1226 Screening compound: ethyl 5-(adamantane-1-carbonyloxy)-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2513-1226
ethyl 5-(adamantane-1-carbonyloxy)-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylate

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

2513-1226

Molecular Formula

C33H33NO4 (C33 H33 NO4)

Compound Name

ethyl 5-(adamantane-1-carbonyloxy)-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylate

IUPAC name

ethyl 5-(adamantane-1-carbonyloxy)-2-methyl-1-phenyl-1H-benzo[g]indole-3-carboxylate

SMILES

CCOC(c(c1c2c3ccccc3c(OC(C3(CC(C4)C5)CC5CC4C3)=O)c1)c(C)n2-c1ccccc1)=O

InChI

InChI=1S/C33H33NO4/c1-3-37-31(35)29-20(2)34(24-9-5-4-6-10-24)30-26-12-8-7-11-25(26)28(16-27(29)30)38-32(36)33-17-21-13-22(18-33)15-23(14-21)19-33/h4-12,16,21-23H,3,13-15,17-19H2,1-2H3

InChI Key

NFXYOZAAUGSGND-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04406938

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.63

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.923

Distribution Coefficient, logD

7.923

Water Solubility, LogSw

-6.03

Polar Surface Area

42.938

Acid Dissociation Constant (pKa)

24.62

Base Dissociation Constant (pKb)

-3.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.40

2513-1226 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 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
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 2513-1226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2513-1226?
Check Price and Availability of 2513-1226, 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 2513-1226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2513-1226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2513-1226
  • 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 2513-1226 available by request