4896-4645 Screening compound: 3-(heptylsulfanyl)-6-(5-methyl-2-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-4645 Screening compound: 3-(heptylsulfanyl)-6-(5-methyl-2-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-4645 Screening compound: 3-(heptylsulfanyl)-6-(5-methyl-2-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4645
3-(heptylsulfanyl)-6-(5-methyl-2-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

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

4896-4645

Molecular Formula

C22H26N4OS2 (C22 H26 N4 OS2)

Compound Name

3-(heptylsulfanyl)-6-(5-methyl-2-thienyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

5-(heptylsulfanyl)-9-(5-methylthiophen-2-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CCCCCCCSc1nnc(-c(cccc2)c2NC(c2ccc(C)s2)O2)c2n1

InChI

InChI=1S/C22H26N4OS2/c1-3-4-5-6-9-14-28-22-24-21-19(25-26-22)16-10-7-8-11-17(16)23-20(27-21)18-13-12-15(2)29-18/h7-8,10-13,20,23H,3-6,9,14H2,1-2H3/t20-/m0/s1

InChI Key

QCUABLRJAKZXDL-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD04230633

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.021

Distribution Coefficient, logD

7.021

Water Solubility, LogSw

-5.90

Polar Surface Area

53.316

Acid Dissociation Constant (pKa)

19.91

Base Dissociation Constant (pKb)

0.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

4896-4645 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4896-4645 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4645?
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What is the minimum amount of 4896-4645 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4645
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4645
  • 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 4896-4645 available by request