C795-0555 Screening compound: N~1~-(5-bromo-2-methoxybenzyl)-4-[6,8-dioxo-5,6-dihydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazin-7(8H)-yl]benzamide

C795-0555 Screening compound: N~1~-(5-bromo-2-methoxybenzyl)-4-[6,8-dioxo-5,6-dihydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazin-7(8H)-yl]benzamide
C795-0555 Screening compound: N~1~-(5-bromo-2-methoxybenzyl)-4-[6,8-dioxo-5,6-dihydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazin-7(8H)-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C795-0555
N~1~-(5-bromo-2-methoxybenzyl)-4-[6,8-dioxo-5,6-dihydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazin-7(8H)-yl]benzamide

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

C795-0555

Molecular Formula

C24H18BrN3O4S (C24 H18 BrN3 O4 S)

Compound Name

N~1~-(5-bromo-2-methoxybenzyl)-4-[6,8-dioxo-5,6-dihydrothieno[2',3':4,5]pyrrolo[1,2-a]pyrazin-7(8H)-yl]benzamide

IUPAC name

N-[(5-bromo-2-methoxyphenyl)methyl]-4-{911-dioxo-5-thia-110-diazatricyclo[6.4.0.0^{26}]dodeca-2(6)37-trien-10-yl}benzamide

SMILES

COc(cc1)c(CNC(c(cc2)ccc2N(C(Cn2c3cc4c2ccs4)=O)C3=O)=O)cc1Br

InChI

InChI=1S/C24H18BrN3O4S/c1-32-20-7-4-16(25)10-15(20)12-26-23(30)14-2-5-17(6-3-14)28-22(29)13-27-18-8-9-33-21(18)11-19(27)24(28)31/h2-11H,12-13H2,1H3,(H,26,30)

InChI Key

XFIPTRLPUQUBMR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14796959

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.39

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.543

Distribution Coefficient, logD

3.543

Water Solubility, LogSw

-3.81

Polar Surface Area

62.519

Acid Dissociation Constant (pKa)

11.50

Base Dissociation Constant (pKb)

-3.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

C795-0555 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C795-0555 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C795-0555?
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What is the minimum amount of C795-0555 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C795-0555
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C795-0555
  • 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 C795-0555 available by request