C663-0411 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate

C663-0411 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate
C663-0411 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0411
ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate

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

C663-0411

Molecular Formula

C26H34N4O3S (C26 H34 N4 O3 S)

Compound Name

ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-benzyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate

IUPAC name

ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-benzyl-4H-124-triazol-3-yl)sulfanyl]propanoate

SMILES

CCOC(C(C)Sc1nnc(CNC(C2(CC(C3)C4)CC4CC3C2)=O)n1Cc1ccccc1)=O

InChI

InChI=1S/C26H34N4O3S/c1-3-33-23(31)17(2)34-25-29-28-22(30(25)16-18-7-5-4-6-8-18)15-27-24(32)26-12-19-9-20(13-26)11-21(10-19)14-26/h4-8,17,19-21H,3,9-16H2,1-2H3,(H,27,32)/t17-,19?,20?,21?,26?/m0/s1

InChI Key

HBPZRYRDMGEKPU-MPVQEXEOSA-N

MDL Number (MFCD)

MFCD04449921

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.65

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.235

Distribution Coefficient, logD

5.235

Water Solubility, LogSw

-5.12

Polar Surface Area

70.689

Acid Dissociation Constant (pKa)

12.95

Base Dissociation Constant (pKb)

1.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.50

C663-0411 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C663-0411 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0411?
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What is the minimum amount of C663-0411 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0411
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0411
  • 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 C663-0411 available by request