C887-0054 Screening compound: N~1~-(3-chlorobenzyl)-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide

C887-0054 Screening compound: N~1~-(3-chlorobenzyl)-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide
C887-0054 Screening compound: N~1~-(3-chlorobenzyl)-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C887-0054
N~1~-(3-chlorobenzyl)-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide

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

C887-0054

Molecular Formula

C18H15ClN4O3 (C18 H15 ClN4 O3)

Compound Name

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

IUPAC name

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

SMILES

CC(n1c2cc3c1cco3)=NN(CC(NCc1cccc(Cl)c1)=O)C2=O

InChI

InChI=1S/C18H15ClN4O3/c1-11-21-22(10-17(24)20-9-12-3-2-4-13(19)7-12)18(25)15-8-16-14(23(11)15)5-6-26-16/h2-8H,9-10H2,1H3,(H,20,24)

InChI Key

QCAIDMCGZGRPCS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14805640

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.79

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.369

Distribution Coefficient, logD

2.369

Water Solubility, LogSw

-3.39

Polar Surface Area

62.319

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

2.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

C887-0054 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 C887-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C887-0054?
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What is the minimum amount of C887-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C887-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C887-0054
  • 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 C887-0054 available by request