C786-4037 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{8-fluoro-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}acetamide

C786-4037 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{8-fluoro-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}acetamide
C786-4037 Screening compound: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{8-fluoro-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C786-4037
N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{8-fluoro-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-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

C786-4037

Molecular Formula

C20H21FN4O2 (C20 H21 FN4 O2)

Compound Name

N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{8-fluoro-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}acetamide

IUPAC name

N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{8-fluoro-1-oxo-1H2H-[124]triazino[45-a]indol-2-yl}acetamide

SMILES

O=C(CN(C(c1c2)=O)N=Cn1c(cc1)c2cc1F)NCCC1=CCCCC1

InChI

InChI=1S/C20H21FN4O2/c21-16-6-7-17-15(10-16)11-18-20(27)25(23-13-24(17)18)12-19(26)22-9-8-14-4-2-1-3-5-14/h4,6-7,10-11,13H,1-3,5,8-9,12H2,(H,22,26)

InChI Key

BAFFNGRPBZAQON-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14795312

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.196

Distribution Coefficient, logD

2.196

Water Solubility, LogSw

-2.90

Polar Surface Area

54.189

Acid Dissociation Constant (pKa)

15.55

Base Dissociation Constant (pKb)

3.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

C786-4037 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C786-4037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C786-4037?
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What is the minimum amount of C786-4037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C786-4037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C786-4037
  • 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 C786-4037 available by request