Y041-8111 Screening compound: (2S)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-3-phenyl-2-(1H-1,2,3,4-tetraazol-1-yl)propanamide

Y041-8111 Screening compound: (2S)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-3-phenyl-2-(1H-1,2,3,4-tetraazol-1-yl)propanamide
Y041-8111 Screening compound: (2S)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-3-phenyl-2-(1H-1,2,3,4-tetraazol-1-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-8111
(2S)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-3-phenyl-2-(1H-1,2,3,4-tetraazol-1-yl)propanamide

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

Y041-8111

Molecular Formula

C14H17N5O3S (C14 H17 N5 O3 S)

Compound Name

(2S)-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-3-phenyl-2-(1H-1,2,3,4-tetraazol-1-yl)propanamide

IUPAC name

(2S)-N-(11-dioxo-1lambda6-thiolan-3-yl)-3-phenyl-2-(1H-1234-tetrazol-1-yl)propanamide

SMILES

O=C(C(Cc1ccccc1)n1nnnc1)NC(CC1)CS1(=O)=O

InChI

InChI=1S/C14H17N5O3S/c20-14(16-12-6-7-23(21,22)9-12)13(19-10-15-17-18-19)8-11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,16,20)/t12?,13-/m0/s1

InChI Key

YXALCXCSAMUBKD-ABLWVSNPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.39

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.193

Distribution Coefficient, logD

0.193

Water Solubility, LogSw

-2.18

Polar Surface Area

92.116

Acid Dissociation Constant (pKa)

14.13

Base Dissociation Constant (pKb)

-1.95

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.86

Y041-8111 in Drug Discovery

Included in Screening Libraries

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with Y041-8111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-8111?
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What is the minimum amount of Y041-8111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-8111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-8111
  • 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 Y041-8111 available by request