D545-0171 Screening compound: 1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(2-phenylethyl)-5-propyl-1H-1,2,3-triazole-4-carboxamide

D545-0171 Screening compound: 1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(2-phenylethyl)-5-propyl-1H-1,2,3-triazole-4-carboxamide
D545-0171 Screening compound: 1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(2-phenylethyl)-5-propyl-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D545-0171
1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(2-phenylethyl)-5-propyl-1H-1,2,3-triazole-4-carboxamide

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

D545-0171

Molecular Formula

C27H25N5O2 (C27 H25 N5 O2)

Compound Name

1-(3-phenyl-2,1-benzoxazol-5-yl)-N-(2-phenylethyl)-5-propyl-1H-1,2,3-triazole-4-carboxamide

IUPAC name

1-(3-phenyl-21-benzoxazol-5-yl)-N-(2-phenylethyl)-5-propyl-1H-123-triazole-4-carboxamide

SMILES

CCCc1c(C(NCCc2ccccc2)=O)nnn1-c1cc2c(-c3ccccc3)onc2cc1

InChI

InChI=1S/C27H25N5O2/c1-2-9-24-25(27(33)28-17-16-19-10-5-3-6-11-19)29-31-32(24)21-14-15-23-22(18-21)26(34-30-23)20-12-7-4-8-13-20/h3-8,10-15,18H,2,9,16-17H2,1H3,(H,28,33)

InChI Key

ZVWZEHMTMIYAQI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12967902

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.150

Distribution Coefficient, logD

5.150

Water Solubility, LogSw

-5.17

Polar Surface Area

72.330

Acid Dissociation Constant (pKa)

13.09

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

D545-0171 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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:
  • 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 D545-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D545-0171?
Check Price and Availability of D545-0171, 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 D545-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D545-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D545-0171
  • 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 D545-0171 available by request