4896-4319 Screening compound: ethyl 4-(5-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-furyl)benzoate

4896-4319 Screening compound: ethyl 4-(5-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-furyl)benzoate
4896-4319 Screening compound: ethyl 4-(5-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-furyl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4319
ethyl 4-(5-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-furyl)benzoate

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

4896-4319

Molecular Formula

C31H26N4O4S (C31 H26 N4 O4 S)

Compound Name

ethyl 4-(5-{3-[(4-methylbenzyl)sulfanyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl}-2-furyl)benzoate

IUPAC name

ethyl 4-[5-(5-{[(4-methylphenyl)methyl]sulfanyl}-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl)furan-2-yl]benzoate

SMILES

CCOC(c(cc1)ccc1-c1ccc(C2Oc3nc(SCc4ccc(C)cc4)nnc3-c(cccc3)c3N2)o1)=O

InChI

InChI=1S/C31H26N4O4S/c1-3-37-30(36)22-14-12-21(13-15-22)25-16-17-26(38-25)28-32-24-7-5-4-6-23(24)27-29(39-28)33-31(35-34-27)40-18-20-10-8-19(2)9-11-20/h4-17,28,32H,3,18H2,1-2H3/t28-/m0/s1

InChI Key

HYRRBLTURALVMM-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD04090684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

550.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

7.030

Distribution Coefficient, logD

7.030

Water Solubility, LogSw

-5.68

Polar Surface Area

81.179

Acid Dissociation Constant (pKa)

18.32

Base Dissociation Constant (pKb)

-0.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.10

4896-4319 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4319 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4319?
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What is the minimum amount of 4896-4319 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4319
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4319
  • 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 4896-4319 available by request