4896-3507 Screening compound: 3-(allylsulfanyl)-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
Chemical Structure Depiction of ChemDiv screening compound 4896-3507
3-(allylsulfanyl)-6-(2-chloro-4,5-dimethoxyphenyl)-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
4896-3507
Molecular Formula
C21H19ClN4O3S (C21 H19 ClN4 O3 S)
Compound Name
3-(allylsulfanyl)-6-(2-chloro-4,5-dimethoxyphenyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
IUPAC name
9-(2-chloro-45-dimethoxyphenyl)-5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene
SMILES
COc(c(OC)c1)cc(C2Oc3nc(SCC=C)nnc3-c(cccc3)c3N2)c1Cl
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
442.93
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
6.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
4.359
Distribution Coefficient, logD
4.359
Water Solubility, LogSw
-4.50
Polar Surface Area
67.558
Acid Dissociation Constant (pKa)
18.19
Base Dissociation Constant (pKb)
-0.50
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
19.00
4896-3507 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
- PPI modulators
- PPI modulators
- Digestive system
- Respiratory tract
- Male
- Female
- Hemic and lymphatic
- Skin
- Kinases
- Mimetics
References: we are preparing a list of scientific research reports with 4896-3507 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)