4896-3382 Screening compound: 6-[5-(5-chloro-2-methylphenyl)-2-furyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-3382 Screening compound: 6-[5-(5-chloro-2-methylphenyl)-2-furyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-3382 Screening compound: 6-[5-(5-chloro-2-methylphenyl)-2-furyl]-3-(ethylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3382
6-[5-(5-chloro-2-methylphenyl)-2-furyl]-3-(ethylsulfanyl)-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

4896-3382

Molecular Formula

C23H19ClN4O2S (C23 H19 ClN4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCSc1nnc(-c(cccc2)c2NC(c2ccc(-c3c(C)ccc(Cl)c3)o2)O2)c2n1

InChI

InChI=1S/C23H19ClN4O2S/c1-3-31-23-26-22-20(27-28-23)15-6-4-5-7-17(15)25-21(30-22)19-11-10-18(29-19)16-12-14(24)9-8-13(16)2/h4-12,21,25H,3H2,1-2H3/t21-/m0/s1

InChI Key

YPNKNIPCZCFUJG-NRFANRHFSA-N

MDL Number (MFCD)

MFCD01921529

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.95

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.196

Distribution Coefficient, logD

6.196

Water Solubility, LogSw

-6.18

Polar Surface Area

60.697

Acid Dissociation Constant (pKa)

18.32

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.40

4896-3382 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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 4896-3382 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3382?
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What is the minimum amount of 4896-3382 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3382
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3382
  • 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 4896-3382 available by request