4175-1035 Screening compound: 4-[(3-{[(5Z)-1-[(furan-2-yl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)methyl]benzonitrile

4175-1035 Screening compound: 4-[(3-{[(5Z)-1-[(furan-2-yl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)methyl]benzonitrile
4175-1035 Screening compound: 4-[(3-{[(5Z)-1-[(furan-2-yl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)methyl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4175-1035
4-[(3-{[(5Z)-1-[(furan-2-yl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)methyl]benzonitrile

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

4175-1035

Molecular Formula

C26H18N4O4 (C26 H18 N4 O4)

Compound Name

4-[(3-{[(5Z)-1-[(furan-2-yl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-indol-1-yl)methyl]benzonitrile

IUPAC name

4-[(3-{[(5Z)-1-[(furan-2-yl)methyl]-246-trioxo-13-diazinan-5-ylidene]methyl}-1H-indol-1-yl)methyl]benzonitrile

SMILES

N#Cc1ccc(Cn2c(cccc3)c3c(/C=C(/C(NC(N3Cc4ccco4)=O)=O)\C3=O)c2)cc1

InChI

InChI=1S/C26H18N4O4/c27-13-17-7-9-18(10-8-17)14-29-15-19(21-5-1-2-6-23(21)29)12-22-24(31)28-26(33)30(25(22)32)16-20-4-3-11-34-20/h1-12,15H,14,16H2,(H,28,31,33)

InChI Key

XTSQDXSCLAMHCQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03239409

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.326

Distribution Coefficient, logD

3.234

Water Solubility, LogSw

-3.33

Polar Surface Area

80.539

Acid Dissociation Constant (pKa)

8.03

Base Dissociation Constant (pKb)

-4.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

4175-1035 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 4175-1035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4175-1035?
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What is the minimum amount of 4175-1035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4175-1035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4175-1035
  • 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 4175-1035 available by request