T501-0662 Screening compound: 3-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidine

T501-0662 Screening compound: 3-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidine
T501-0662 Screening compound: 3-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound T501-0662
3-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidine

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

T501-0662

Molecular Formula

C21H26N6O (C21 H26 N6 O)

Compound Name

3-[(4-benzyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidine

IUPAC name

3-[(4-benzyl-4H-124-triazol-3-yl)methyl]-1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidine

SMILES

CCn1nccc1C(N1CC(Cc2nncn2Cc2ccccc2)CCC1)=O

InChI

InChI=1S/C21H26N6O/c1-2-27-19(10-11-23-27)21(28)25-12-6-9-18(15-25)13-20-24-22-16-26(20)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,16,18H,2,6,9,12-15H2,1H3/t18-/m1/s1

InChI Key

WNTJXRBLDOEPIR-GOSISDBHSA-N

MDL Number (MFCD)

MFCD32000451

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.791

Distribution Coefficient, logD

1.791

Water Solubility, LogSw

-2.02

Polar Surface Area

54.970

Acid Dissociation Constant (pKa)

19.60

Base Dissociation Constant (pKb)

2.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.86

T501-0662 in Drug Discovery

Included in Screening Libraries

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

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 T501-0662 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T501-0662?
Check Price and Availability of T501-0662, 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 T501-0662 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T501-0662
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T501-0662
  • 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 T501-0662 available by request