C301-8814 Screening compound: 1-(2H-1,3-benzodioxol-5-yl)-3-{5-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea

C301-8814 Screening compound: 1-(2H-1,3-benzodioxol-5-yl)-3-{5-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea
C301-8814 Screening compound: 1-(2H-1,3-benzodioxol-5-yl)-3-{5-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C301-8814
1-(2H-1,3-benzodioxol-5-yl)-3-{5-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea

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

C301-8814

Molecular Formula

C18H16N8O5S2 (C18 H16 N8 O5 S2)

Compound Name

1-(2H-1,3-benzodioxol-5-yl)-3-{5-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}urea

IUPAC name

1-(2H-13-benzodioxol-5-yl)-3-{5-[(137-trimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl)sulfanyl]-134-thiadiazol-2-yl}urea

SMILES

Cn1c(Sc2nnc(NC(Nc(cc3)cc4c3OCO4)=O)s2)nc(N(C)C(N2C)=O)c1C2=O

InChI

InChI=1S/C18H16N8O5S2/c1-24-11-12(25(2)18(29)26(3)13(11)27)20-16(24)33-17-23-22-15(32-17)21-14(28)19-8-4-5-9-10(6-8)31-7-30-9/h4-6H,7H2,1-3H3,(H2,19,21,22,28)

InChI Key

FJXAADOTXQTASR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14745678

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.51

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

3.515

Distribution Coefficient, logD

3.515

Water Solubility, LogSw

-3.81

Polar Surface Area

116.421

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

3.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

C301-8814 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C301-8814 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C301-8814?
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What is the minimum amount of C301-8814 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C301-8814
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C301-8814
  • 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 C301-8814 available by request