C887-0312 Screening compound: 7-{2-[4-(5-chloro-2-methylphenyl)piperazino]-2-oxoethyl}-5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one

C887-0312 Screening compound: 7-{2-[4-(5-chloro-2-methylphenyl)piperazino]-2-oxoethyl}-5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one
C887-0312 Screening compound: 7-{2-[4-(5-chloro-2-methylphenyl)piperazino]-2-oxoethyl}-5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C887-0312
7-{2-[4-(5-chloro-2-methylphenyl)piperazino]-2-oxoethyl}-5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one

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

C887-0312

Molecular Formula

C23H24ClN5O3 (C23 H24 ClN5 O3)

Compound Name

7-{2-[4-(5-chloro-2-methylphenyl)piperazino]-2-oxoethyl}-5-ethylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one

IUPAC name

10-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-12-ethyl-5-oxa-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-9-one

SMILES

CCC(n1c2cc3c1cco3)=NN(CC(N(CC1)CCN1c1c(C)ccc(Cl)c1)=O)C2=O

InChI

InChI=1S/C23H24ClN5O3/c1-3-21-25-28(23(31)19-13-20-17(29(19)21)6-11-32-20)14-22(30)27-9-7-26(8-10-27)18-12-16(24)5-4-15(18)2/h4-6,11-13H,3,7-10,14H2,1-2H3

InChI Key

XHINXTQIIKEESP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14805689

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.298

Distribution Coefficient, logD

3.298

Water Solubility, LogSw

-3.29

Polar Surface Area

58.291

Acid Dissociation Constant (pKa)

19.13

Base Dissociation Constant (pKb)

2.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

C887-0312 in Drug Discovery

Included in Screening Libraries

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

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 C887-0312 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C887-0312?
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What is the minimum amount of C887-0312 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C887-0312
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C887-0312
  • 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 C887-0312 available by request