C888-0547 Screening compound: N-(3-chloro-4-methoxyphenyl)-2-{4,8-dimethyl-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}butanamide

C888-0547 Screening compound: N-(3-chloro-4-methoxyphenyl)-2-{4,8-dimethyl-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}butanamide
C888-0547 Screening compound: N-(3-chloro-4-methoxyphenyl)-2-{4,8-dimethyl-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C888-0547
N-(3-chloro-4-methoxyphenyl)-2-{4,8-dimethyl-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-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

C888-0547

Molecular Formula

C23H23ClN4O3 (C23 H23 ClN4 O3)

Compound Name

N-(3-chloro-4-methoxyphenyl)-2-{4,8-dimethyl-1-oxo-1H,2H-[1,2,4]triazino[4,5-a]indol-2-yl}butanamide

IUPAC name

N-(3-chloro-4-methoxyphenyl)-2-{48-dimethyl-1-oxo-1H2H-[124]triazino[45-a]indol-2-yl}butanamide

SMILES

CCC(C(Nc(cc1)cc(Cl)c1OC)=O)N(C(c1c2)=O)N=C(C)n1c1c2cc(C)cc1

InChI

InChI=1S/C23H23ClN4O3/c1-5-18(22(29)25-16-7-9-21(31-4)17(24)12-16)28-23(30)20-11-15-10-13(2)6-8-19(15)27(20)14(3)26-28/h6-12,18H,5H2,1-4H3,(H,25,29)/t18-/m0/s1

InChI Key

JZCSATAXGKELHN-SFHVURJKSA-N

MDL Number (MFCD)

MFCD14806192

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.91

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.994

Distribution Coefficient, logD

4.993

Water Solubility, LogSw

-5.02

Polar Surface Area

58.487

Acid Dissociation Constant (pKa)

10.37

Base Dissociation Constant (pKb)

1.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.10

C888-0547 in Drug Discovery

Included in Screening Libraries

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

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C888-0547 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C888-0547?
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What is the minimum amount of C888-0547 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C888-0547
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C888-0547
  • 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 C888-0547 available by request