4896-3665 Screening compound: 3-(allylsulfanyl)-6-(3,8,8-trimethyl-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-3665 Screening compound: 3-(allylsulfanyl)-6-(3,8,8-trimethyl-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-3665 Screening compound: 3-(allylsulfanyl)-6-(3,8,8-trimethyl-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3665
3-(allylsulfanyl)-6-(3,8,8-trimethyl-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl)-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

4896-3665

Molecular Formula

C26H32N4OS (C26 H32 N4 OS)

Compound Name

3-(allylsulfanyl)-6-(3,8,8-trimethyl-1,2,3,4,6,7,8,8a-octahydro-2-naphthalenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

5-(prop-2-en-1-ylsulfanyl)-9-(388-trimethyl-12346788a-octahydronaphthalen-2-yl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

CC(CC1=CCCC(C)(C)C1C1)C1C1Oc2nc(SCC=C)nnc2-c(cccc2)c2N1

InChI

InChI=1S/C26H32N4OS/c1-5-13-32-25-28-24-22(29-30-25)18-10-6-7-11-21(18)27-23(31-24)19-15-20-17(14-16(19)2)9-8-12-26(20,3)4/h5-7,9-11,16,19-20,23,27H,1,8,12-15H2,2-4H3

InChI Key

FFPWFNSTHNZZLR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01929833

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.63

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.294

Distribution Coefficient, logD

6.294

Water Solubility, LogSw

-5.69

Polar Surface Area

52.410

Acid Dissociation Constant (pKa)

19.87

Base Dissociation Constant (pKb)

0.98

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

50.00

4896-3665 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Akt-Targeted Library (14764 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-3665 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3665?
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What is the minimum amount of 4896-3665 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3665
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3665
  • 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 4896-3665 available by request