C202-1417 Screening compound: 2-{[(2,4-dimethylphenyl)methyl]sulfanyl}-9-(4-methoxyphenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C202-1417 Screening compound: 2-{[(2,4-dimethylphenyl)methyl]sulfanyl}-9-(4-methoxyphenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C202-1417 Screening compound: 2-{[(2,4-dimethylphenyl)methyl]sulfanyl}-9-(4-methoxyphenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C202-1417
2-{[(2,4-dimethylphenyl)methyl]sulfanyl}-9-(4-methoxyphenyl)-4H,5H,6H,7H,8H,9H-[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

C202-1417

Molecular Formula

C25H26N4O2S (C25 H26 N4 O2 S)

Compound Name

2-{[(2,4-dimethylphenyl)methyl]sulfanyl}-9-(4-methoxyphenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

IUPAC name

2-{[(24-dimethylphenyl)methyl]sulfanyl}-9-(4-methoxyphenyl)-4H5H6H7H8H9H-[124]triazolo[32-b]quinazolin-8-one

SMILES

Cc1cc(C)c(CSc2nn(C(c(cc3)ccc3OC)C(C(CCC3)=O)=C3N3)c3n2)cc1

InChI

InChI=1S/C25H26N4O2S/c1-15-7-8-18(16(2)13-15)14-32-25-27-24-26-20-5-4-6-21(30)22(20)23(29(24)28-25)17-9-11-19(31-3)12-10-17/h7-13,23H,4-6,14H2,1-3H3,(H,26,27,28)/t23-/m0/s1

InChI Key

LKEWDCYFOAAIBX-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14730429

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.691

Distribution Coefficient, logD

5.629

Water Solubility, LogSw

-5.29

Polar Surface Area

56.610

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

-0.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

C202-1417 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C202-1417 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C202-1417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-1417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-1417
  • 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 C202-1417 available by request