C887-1749 Screening compound: 5-methyl-7-[1-({4-[3-(trifluoromethyl)phenyl]piperazino}carbonyl)propyl]furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one

C887-1749 Screening compound: 5-methyl-7-[1-({4-[3-(trifluoromethyl)phenyl]piperazino}carbonyl)propyl]furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one
C887-1749 Screening compound: 5-methyl-7-[1-({4-[3-(trifluoromethyl)phenyl]piperazino}carbonyl)propyl]furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C887-1749
5-methyl-7-[1-({4-[3-(trifluoromethyl)phenyl]piperazino}carbonyl)propyl]furo[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

C887-1749

Molecular Formula

C24H24F3N5O3 (C24 H24 F3 N5 O3)

Compound Name

5-methyl-7-[1-({4-[3-(trifluoromethyl)phenyl]piperazino}carbonyl)propyl]furo[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one

IUPAC name

12-methyl-10-(1-oxo-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}butan-2-yl)-5-oxa-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)3711-tetraen-9-one

SMILES

CCC(C(N(CC1)CCN1c1cccc(C(F)(F)F)c1)=O)N(C1=O)N=C(C)n2c1cc1c2cco1

InChI

InChI=1S/C24H24F3N5O3/c1-3-18(32-23(34)20-14-21-19(7-12-35-21)31(20)15(2)28-32)22(33)30-10-8-29(9-11-30)17-6-4-5-16(13-17)24(25,26)27/h4-7,12-14,18H,3,8-11H2,1-2H3/t18-/m0/s1

InChI Key

AHGUNPUHILIKQB-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14806010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.813

Distribution Coefficient, logD

3.813

Water Solubility, LogSw

-4.00

Polar Surface Area

56.146

Acid Dissociation Constant (pKa)

17.49

Base Dissociation Constant (pKb)

5.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

C887-1749 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C887-1749 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C887-1749?
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What is the minimum amount of C887-1749 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C887-1749
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C887-1749
  • 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 C887-1749 available by request