C794-0298 Screening compound: N~1~-(3-bromobenzyl)-4-[5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide

C794-0298 Screening compound: N~1~-(3-bromobenzyl)-4-[5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide
C794-0298 Screening compound: N~1~-(3-bromobenzyl)-4-[5-ethyl-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 C794-0298
N~1~-(3-bromobenzyl)-4-[5-ethyl-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

C794-0298

Molecular Formula

C21H21BrN4O3 (C21 H21 BrN4 O3)

Compound Name

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

IUPAC name

N-[(3-bromophenyl)methyl]-4-{12-ethyl-9-oxo-5-oxa-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-10-yl}butanamide

SMILES

CCC(n1c2cc3c1cco3)=NN(CCCC(NCc1cccc(Br)c1)=O)C2=O

InChI

InChI=1S/C21H21BrN4O3/c1-2-19-24-25(21(28)17-12-18-16(26(17)19)8-10-29-18)9-4-7-20(27)23-13-14-5-3-6-15(22)11-14/h3,5-6,8,10-12H,2,4,7,9,13H2,1H3,(H,23,27)

InChI Key

QRPUSDCOPZALJX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.33

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.636

Distribution Coefficient, logD

2.633

Water Solubility, LogSw

-2.73

Polar Surface Area

63.389

Acid Dissociation Constant (pKa)

13.01

Base Dissociation Constant (pKb)

5.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

C794-0298 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 C794-0298 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C794-0298?
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What is the minimum amount of C794-0298 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C794-0298
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C794-0298
  • 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 C794-0298 available by request