E245-0462 Screening compound: 6-methyl-7-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)sulfonyl]-2H-1,4-benzoxazin-3(4H)-one
Chemical Structure Depiction of ChemDiv screening compound E245-0462
6-methyl-7-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)sulfonyl]-2H-1,4-benzoxazin-3(4H)-one
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
E245-0462
Molecular Formula
C20H21N3O5S (C20 H21 N3 O5 S)
Compound Name
6-methyl-7-[(6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-11-yl)sulfonyl]-2H-1,4-benzoxazin-3(4H)-one
IUPAC name
11-[(6-methyl-3-oxo-34-dihydro-2H-14-benzoxazin-7-yl)sulfonyl]-711-diazatricyclo[7.3.1.0^{27}]trideca-24-dien-6-one
SMILES
Cc(cc(c(OC1)c2)NC1=O)c2S(N(CC(C1)CN23)CC1C3=CC=CC2=O)(=O)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
415.47
Hydrogen Bond Acceptors Count
10.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
2.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
1.637
Distribution Coefficient, logD
1.637
Water Solubility, LogSw
-2.32
Polar Surface Area
80.918
Acid Dissociation Constant (pKa)
10.30
Base Dissociation Constant (pKb)
-1.63
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
40.00
E245-0462 in Drug Discovery
Included in Screening Libraries
3D-Pharmacophore Based Diversity Library (49813 compounds)
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Targeted Diversity Library (40567 compounds)
Included in 1.7M Stock Database
References: we are preparing a list of scientific research reports with E245-0462 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)