4499-0028 Screening compound: N-(5-methyl-1,2-oxazol-3-yl)-2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamide

4499-0028 Screening compound: N-(5-methyl-1,2-oxazol-3-yl)-2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamide
4499-0028 Screening compound: N-(5-methyl-1,2-oxazol-3-yl)-2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4499-0028
N-(5-methyl-1,2-oxazol-3-yl)-2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)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

4499-0028

Molecular Formula

C20H22N6O2S (C20 H22 N6 O2 S)

Compound Name

N-(5-methyl-1,2-oxazol-3-yl)-2-({5-propyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)butanamide

IUPAC name

N-(5-methyl-12-oxazol-3-yl)-2-({5-propyl-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)butanamide

SMILES

CCCn1c2nc(SC(CC)C(Nc3noc(C)c3)=O)nnc2c2c1cccc2

InChI

InChI=1S/C20H22N6O2S/c1-4-10-26-14-9-7-6-8-13(14)17-18(26)22-20(24-23-17)29-15(5-2)19(27)21-16-11-12(3)28-25-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,25,27)/t15-/m0/s1

InChI Key

HBHJIIBJGNCVLM-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD02175256

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.627

Distribution Coefficient, logD

4.576

Water Solubility, LogSw

-4.28

Polar Surface Area

78.115

Acid Dissociation Constant (pKa)

8.31

Base Dissociation Constant (pKb)

-0.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

4499-0028 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

DGK Inhibitors Library (10558 compounds)

Selective Target Activity Profiling Library (14702 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
Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4499-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4499-0028?
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What is the minimum amount of 4499-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4499-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4499-0028
  • 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 4499-0028 available by request