Y020-7505 Screening compound: 6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

Y020-7505 Screening compound: 6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
Y020-7505 Screening compound: 6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y020-7505
6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-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

Y020-7505

Molecular Formula

C18H17N5O3S (C18 H17 N5 O3 S)

Compound Name

6,6-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

IUPAC name

66-dimethyl-2-{[(4-nitrophenyl)methyl]sulfanyl}-5H6H7H8H-[124]triazolo[32-b]quinazolin-8-one

SMILES

CC(C)(Cc1nc2nc(SCc(cc3)ccc3[N+]([O-])=O)nn2cc11)CC1=O

InChI

InChI=1S/C18H17N5O3S/c1-18(2)7-14-13(15(24)8-18)9-22-16(19-14)20-17(21-22)27-10-11-3-5-12(6-4-11)23(25)26/h3-6,9H,7-8,10H2,1-2H3

InChI Key

YRIKTAQLPYVYEW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06602260

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.43

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.661

Distribution Coefficient, logD

2.661

Water Solubility, LogSw

-2.84

Polar Surface Area

79.774

Acid Dissociation Constant (pKa)

22.35

Base Dissociation Constant (pKb)

-0.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

Y020-7505 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y020-7505 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y020-7505?
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What is the minimum amount of Y020-7505 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y020-7505
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y020-7505
  • 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 Y020-7505 available by request