4896-5318 Screening compound: 3-(butylsulfanyl)-6-(2-methylphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-5318 Screening compound: 3-(butylsulfanyl)-6-(2-methylphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-5318 Screening compound: 3-(butylsulfanyl)-6-(2-methylphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-5318
3-(butylsulfanyl)-6-(2-methylphenyl)-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

4896-5318

Molecular Formula

C21H22N4OS (C21 H22 N4 OS)

Compound Name

3-(butylsulfanyl)-6-(2-methylphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

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

SMILES

CCCCSc1nnc(-c(cccc2)c2NC(c2c(C)cccc2)O2)c2n1

InChI

InChI=1S/C21H22N4OS/c1-3-4-13-27-21-23-20-18(24-25-21)16-11-7-8-12-17(16)22-19(26-20)15-10-6-5-9-14(15)2/h5-12,19,22H,3-4,13H2,1-2H3/t19-/m0/s1

InChI Key

XZFLZBWIEVOPDA-IBGZPJMESA-N

MDL Number (MFCD)

MFCD02376353

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.447

Distribution Coefficient, logD

5.447

Water Solubility, LogSw

-5.46

Polar Surface Area

52.297

Acid Dissociation Constant (pKa)

17.83

Base Dissociation Constant (pKb)

-1.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

4896-5318 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-5318 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-5318?
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What is the minimum amount of 4896-5318 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-5318
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-5318
  • 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 4896-5318 available by request