4681-3901 Screening compound: 5-[(1-{[5-(4-METHYLPHENYL)-1,2,4-OXADIAZOL-3-YL]METHYL}-1H-INDOL-3-YL)METHYLENE]-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE

4681-3901 Screening compound: 5-[(1-{[5-(4-METHYLPHENYL)-1,2,4-OXADIAZOL-3-YL]METHYL}-1H-INDOL-3-YL)METHYLENE]-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE
4681-3901 Screening compound: 5-[(1-{[5-(4-METHYLPHENYL)-1,2,4-OXADIAZOL-3-YL]METHYL}-1H-INDOL-3-YL)METHYLENE]-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE alternative view

Chemical Structure Depiction of ChemDiv screening compound 4681-3901
5-[(1-{[5-(4-METHYLPHENYL)-1,2,4-OXADIAZOL-3-YL]METHYL}-1H-INDOL-3-YL)METHYLENE]-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE

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

4681-3901

Molecular Formula

C23H17N5O4 (C23 H17 N5 O4)

Compound Name

5-[(1-{[5-(4-METHYLPHENYL)-1,2,4-OXADIAZOL-3-YL]METHYL}-1H-INDOL-3-YL)METHYLENE]-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE

IUPAC name

n/a

SMILES

Cc(cc1)ccc1-c1nc(Cn2c(cccc3)c3c(C=C(C(NC(N3)=O)=O)C3=O)c2)no1

InChI

InChI=1S/C23H17N5O4/c1-13-6-8-14(9-7-13)22-24-19(27-32-22)12-28-11-15(16-4-2-3-5-18(16)28)10-17-20(29)25-23(31)26-21(17)30/h2-11H,12H2,1H3,(H2,25,26,29,30,31)

InChI Key

YLNHDAYSPCPVAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03214654

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.877

Distribution Coefficient, logD

2.242

Water Solubility, LogSw

-3.14

Polar Surface Area

97.043

Acid Dissociation Constant (pKa)

6.88

Base Dissociation Constant (pKb)

-3.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

4681-3901 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 4681-3901 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4681-3901?
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What is the minimum amount of 4681-3901 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4681-3901
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4681-3901
  • 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 4681-3901 available by request