Y500-4913 Screening compound: N-(1,3-benzothiazol-2-yl)-4-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

Y500-4913 Screening compound: N-(1,3-benzothiazol-2-yl)-4-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
Y500-4913 Screening compound: N-(1,3-benzothiazol-2-yl)-4-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-4913
N-(1,3-benzothiazol-2-yl)-4-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

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

Y500-4913

Molecular Formula

C34H32N4O6S (C34 H32 N4 O6 S)

Compound Name

N-(1,3-benzothiazol-2-yl)-4-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide

IUPAC name

N-(13-benzothiazol-2-yl)-4-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carboxamide

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)cc(COc(cc4)ccc4[N+]([O-])=O)c3OC)C(Nc3nc(cccc4)c4s3)=O)=C2C1=O

InChI

InChI=1S/C34H32N4O6S/c1-19-29(32(40)37-33-36-24-7-5-6-8-28(24)45-33)30(31-25(35-19)16-34(2,3)17-26(31)39)20-9-14-27(43-4)21(15-20)18-44-23-12-10-22(11-13-23)38(41)42/h5-15,30,35H,16-18H2,1-4H3,(H,36,37,40)/t30-/m0/s1

InChI Key

ZIKUUIBXBYVPHM-PMERELPUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

624.72

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.610

Distribution Coefficient, logD

4.558

Water Solubility, LogSw

-5.66

Polar Surface Area

105.013

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

0.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.47

Y500-4913 in Drug Discovery

Included in Screening Libraries

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

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 Y500-4913 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-4913?
Check Price and Availability of Y500-4913, 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 Y500-4913 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-4913
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-4913
  • 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 Y500-4913 available by request