C887-0245 Screening compound: N~1~-[3-(2,6-dimethylpiperidino)propyl]-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide

C887-0245 Screening compound: N~1~-[3-(2,6-dimethylpiperidino)propyl]-2-[5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]acetamide
C887-0245 Screening compound: N~1~-[3-(2,6-dimethylpiperidino)propyl]-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 C887-0245
N~1~-[3-(2,6-dimethylpiperidino)propyl]-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

C887-0245

Molecular Formula

C21H29N5O3 (C21 H29 N5 O3)

Compound Name

N~1~-[3-(2,6-dimethylpiperidino)propyl]-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-(26-dimethylpiperidin-1-yl)propyl]-2-{12-methyl-9-oxo-5-oxa-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-10-yl}acetamide

SMILES

CC1N(CCCNC(CN(C2=O)N=C(C)n3c2cc2c3cco2)=O)C(C)CCC1

InChI

InChI=1S/C21H29N5O3/c1-14-6-4-7-15(2)24(14)10-5-9-22-20(27)13-25-21(28)18-12-19-17(8-11-29-19)26(18)16(3)23-25/h8,11-12,14-15H,4-7,9-10,13H2,1-3H3,(H,22,27)

InChI Key

JKIBXNFVZCTWEP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14805676

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.423

Distribution Coefficient, logD

-1.736

Water Solubility, LogSw

-2.23

Polar Surface Area

64.698

Acid Dissociation Constant (pKa)

16.02

Base Dissociation Constant (pKb)

10.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.10

C887-0245 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C887-0245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C887-0245?
Check Price and Availability of C887-0245, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C887-0245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C887-0245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C887-0245
  • 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 C887-0245 available by request