Y501-4694 Screening compound: 4-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)benzamide

Y501-4694 Screening compound: 4-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)benzamide
Y501-4694 Screening compound: 4-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y501-4694
4-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)benzamide

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

Y501-4694

Molecular Formula

C29H31BrN2O2S (C29 H31 BrN2 O2 S)

Compound Name

4-[(2-bromophenoxy)methyl]-N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)benzamide

IUPAC name

4-[(2-bromophenoxy)methyl]-N-{3-cyano-4H5H6H7H8H9H10H11H12H13H-cyclododeca[b]thiophen-2-yl}benzamide

SMILES

N#Cc1c(NC(c2ccc(COc(cccc3)c3Br)cc2)=O)sc2c1CCCCCCCCCC2

InChI

InChI=1S/C29H31BrN2O2S/c30-25-12-9-10-13-26(25)34-20-21-15-17-22(18-16-21)28(33)32-29-24(19-31)23-11-7-5-3-1-2-4-6-8-14-27(23)35-29/h9-10,12-13,15-18H,1-8,11,14,20H2,(H,32,33)

InChI Key

DXNYNKXSEAYUPX-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

8.656

Distribution Coefficient, logD

5.950

Water Solubility, LogSw

-6.30

Polar Surface Area

47.746

Acid Dissociation Constant (pKa)

4.69

Base Dissociation Constant (pKb)

-6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.93

Y501-4694 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with Y501-4694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-4694?
Check Price and Availability of Y501-4694, 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 Y501-4694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-4694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-4694
  • 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 Y501-4694 available by request