C248-0033 Screening compound: (5Z)-1-benzyl-5-[({7-methyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}amino)methylidene]-1,3-diazinane-2,4,6-trione

C248-0033 Screening compound: (5Z)-1-benzyl-5-[({7-methyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}amino)methylidene]-1,3-diazinane-2,4,6-trione
C248-0033 Screening compound: (5Z)-1-benzyl-5-[({7-methyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}amino)methylidene]-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C248-0033
(5Z)-1-benzyl-5-[({7-methyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}amino)methylidene]-1,3-diazinane-2,4,6-trione

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

C248-0033

Molecular Formula

C23H17N7O5 (C23 H17 N7 O5)

Compound Name

(5Z)-1-benzyl-5-[({7-methyl-2,4-dioxo-1H,2H,3H,4H-benzo[g]pteridin-8-yl}amino)methylidene]-1,3-diazinane-2,4,6-trione

IUPAC name

(5Z)-1-benzyl-5-[({7-methyl-24-dioxo-1H2H3H4H-benzo[g]pteridin-8-yl}amino)methylidene]-13-diazinane-246-trione

SMILES

Cc1cc2nc(C(NC(N3)=O)=O)c3nc2cc1N/C=C(/C(NC(N1Cc2ccccc2)=O)=O)\C1=O

InChI

InChI=1S/C23H17N7O5/c1-11-7-15-16(26-18-17(25-15)20(32)28-22(34)27-18)8-14(11)24-9-13-19(31)29-23(35)30(21(13)33)10-12-5-3-2-4-6-12/h2-9,24H,10H2,1H3,(H,29,31,35)(H2,26,27,28,32,34)

InChI Key

RKNXFCXKXBBBNY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14735211

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.43

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

1.921

Distribution Coefficient, logD

1.075

Water Solubility, LogSw

-2.64

Polar Surface Area

132.158

Acid Dissociation Constant (pKa)

6.62

Base Dissociation Constant (pKb)

4.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

C248-0033 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C248-0033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C248-0033?
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What is the minimum amount of C248-0033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C248-0033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C248-0033
  • 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 C248-0033 available by request