Y501-8458 Screening compound: 2-[3-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxyphenyl]-9-methyl-7-(trifluoromethyl)-2,3-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-one

Y501-8458 Screening compound: 2-[3-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxyphenyl]-9-methyl-7-(trifluoromethyl)-2,3-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-one

Chemical Structure Depiction of ChemDiv screening compound Y501-8458
2-[3-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxyphenyl]-9-methyl-7-(trifluoromethyl)-2,3-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-one

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

Y501-8458

Molecular Formula

C27H22F3N3O3S (C27 H22 F3 N3 O3 S)

Compound Name

2-[3-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxyphenyl]-9-methyl-7-(trifluoromethyl)-2,3-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(1H)-one

IUPAC name

4-[3-(23-dihydro-1H-inden-5-yloxy)-4-methoxyphenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3510-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)1012-tetraen-6-one

SMILES

Cc1c(c(NC(c(cc2)cc(Oc3cc(CCC4)c4cc3)c2OC)NC2=O)c2s2)c2nc(C(F)(F)F)c1

InChI

InChI=1S/C27H22F3N3O3S/c1-13-10-20(27(28,29)30)31-26-21(13)22-23(37-26)25(34)33-24(32-22)16-7-9-18(35-2)19(12-16)36-17-8-6-14-4-3-5-15(14)11-17/h6-12,24,32H,3-5H2,1-2H3,(H,33,34)/t24-/m1/s1

InChI Key

UXYIZZGEIZDYHG-XMMPIXPASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.292

Distribution Coefficient, logD

6.292

Water Solubility, LogSw

-5.76

Polar Surface Area

58.597

Acid Dissociation Constant (pKa)

13.30

Base Dissociation Constant (pKb)

2.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.93

Y501-8458 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with Y501-8458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-8458?
Check Price and Availability of Y501-8458, 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 Y501-8458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-8458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-8458
  • 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 Y501-8458 available by request