4896-3664 Screening compound: 3-(allylsulfanyl)-6-[6-methyl-4-(4-methyl-3-pentenyl)-3-cyclohexenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-3664 Screening compound: 3-(allylsulfanyl)-6-[6-methyl-4-(4-methyl-3-pentenyl)-3-cyclohexenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-3664 Screening compound: 3-(allylsulfanyl)-6-[6-methyl-4-(4-methyl-3-pentenyl)-3-cyclohexenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-3664
3-(allylsulfanyl)-6-[6-methyl-4-(4-methyl-3-pentenyl)-3-cyclohexenyl]-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

4896-3664

Molecular Formula

C26H32N4OS (C26 H32 N4 OS)

Compound Name

3-(allylsulfanyl)-6-[6-methyl-4-(4-methyl-3-pentenyl)-3-cyclohexenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

9-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

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

InChI

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

InChI Key

VFNQPQLDBNDLTA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01929832

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

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.937

Distribution Coefficient, logD

6.937

Water Solubility, LogSw

-5.85

Polar Surface Area

52.490

Acid Dissociation Constant (pKa)

19.45

Base Dissociation Constant (pKb)

5.66

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

42.30

4896-3664 in Drug Discovery

Included in Screening Libraries

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 4896-3664 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-3664?
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What is the minimum amount of 4896-3664 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-3664
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-3664
  • 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 4896-3664 available by request