C315-0004 Screening compound: 2-{[(3-methylphenyl)methyl]sulfanyl}-9-(thiophen-2-yl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C315-0004 Screening compound: 2-{[(3-methylphenyl)methyl]sulfanyl}-9-(thiophen-2-yl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C315-0004 Screening compound: 2-{[(3-methylphenyl)methyl]sulfanyl}-9-(thiophen-2-yl)-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 C315-0004
2-{[(3-methylphenyl)methyl]sulfanyl}-9-(thiophen-2-yl)-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

C315-0004

Molecular Formula

C21H20N4OS2 (C21 H20 N4 OS2)

Compound Name

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

IUPAC name

2-{[(3-methylphenyl)methyl]sulfanyl}-9-(thiophen-2-yl)-4H5H6H7H8H9H-[124]triazolo[32-b]quinazolin-8-one

SMILES

Cc1cccc(CSc2nn(C(c3cccs3)C(C(CCC3)=O)=C3N3)c3n2)c1

InChI

InChI=1S/C21H20N4OS2/c1-13-5-2-6-14(11-13)12-28-21-23-20-22-15-7-3-8-16(26)18(15)19(25(20)24-21)17-9-4-10-27-17/h2,4-6,9-11,19H,3,7-8,12H2,1H3,(H,22,23,24)/t19-/m0/s1

InChI Key

OIVIDTHMTVYHNR-IBGZPJMESA-N

MDL Number (MFCD)

MFCD14748245

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.891

Distribution Coefficient, logD

4.805

Water Solubility, LogSw

-4.69

Polar Surface Area

50.085

Acid Dissociation Constant (pKa)

8.06

Base Dissociation Constant (pKb)

-0.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C315-0004 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with C315-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C315-0004?
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What is the minimum amount of C315-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C315-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C315-0004
  • 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 C315-0004 available by request