C794-0239 Screening compound: N~1~-(2-methylbenzyl)-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide

C794-0239 Screening compound: N~1~-(2-methylbenzyl)-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide
C794-0239 Screening compound: N~1~-(2-methylbenzyl)-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C794-0239
N~1~-(2-methylbenzyl)-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide

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

C794-0239

Molecular Formula

C21H22N4O3 (C21 H22 N4 O3)

Compound Name

N~1~-(2-methylbenzyl)-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide

IUPAC name

2-{12-methyl-9-oxo-5-oxa-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-10-yl}-N-[(2-methylphenyl)methyl]butanamide

SMILES

CCC(C(NCc1c(C)cccc1)=O)N(C1=O)N=C(C)n2c1cc1c2cco1

InChI

InChI=1S/C21H22N4O3/c1-4-16(20(26)22-12-15-8-6-5-7-13(15)2)25-21(27)18-11-19-17(9-10-28-19)24(18)14(3)23-25/h5-11,16H,4,12H2,1-3H3,(H,22,26)/t16-/m0/s1

InChI Key

SJRFNELGCZKQGA-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14796125

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.527

Distribution Coefficient, logD

3.527

Water Solubility, LogSw

-3.53

Polar Surface Area

60.650

Acid Dissociation Constant (pKa)

12.36

Base Dissociation Constant (pKb)

0.44

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C794-0239 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C794-0239 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-0239?
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What is the minimum amount of C794-0239 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-0239
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-0239
  • 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 C794-0239 available by request