C887-3036 Screening compound: N~1~-[4-(aminosulfonyl)phenethyl]-4-[8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide

C887-3036 Screening compound: N~1~-[4-(aminosulfonyl)phenethyl]-4-[8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl]butanamide
C887-3036 Screening compound: N~1~-[4-(aminosulfonyl)phenethyl]-4-[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 C887-3036
N~1~-[4-(aminosulfonyl)phenethyl]-4-[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

C887-3036

Molecular Formula

C20H21N5O5S (C20 H21 N5 O5 S)

Compound Name

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

IUPAC name

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

SMILES

NS(c1ccc(CCNC(CCCN(C2=O)N=Cn3c2cc2c3cco2)=O)cc1)(=O)=O

InChI

InChI=1S/C20H21N5O5S/c21-31(28,29)15-5-3-14(4-6-15)7-9-22-19(26)2-1-10-25-20(27)17-12-18-16(8-11-30-18)24(17)13-23-25/h3-6,8,11-13H,1-2,7,9-10H2,(H,22,26)(H2,21,28,29)

InChI Key

KPYBUWXIRVBAME-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14806127

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.969

Distribution Coefficient, logD

-0.970

Water Solubility, LogSw

-1.97

Polar Surface Area

113.050

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

4.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C887-3036 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Eccentric PPI Library (11937 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
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C887-3036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C887-3036?
Check Price and Availability of C887-3036, 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 C887-3036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C887-3036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C887-3036
  • 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 C887-3036 available by request