T599-3733 Screening compound: 1-cyclopropanecarbonyl-5-(5-fluoro-2-methoxybenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
Chemical Structure Depiction of ChemDiv screening compound T599-3733
1-cyclopropanecarbonyl-5-(5-fluoro-2-methoxybenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
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
T599-3733
Molecular Formula
C20H21FN2O4S (C20 H21 FN2 O4 S)
Compound Name
1-cyclopropanecarbonyl-5-(5-fluoro-2-methoxybenzenesulfonyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
IUPAC name
1-cyclopropanecarbonyl-5-(5-fluoro-2-methoxybenzenesulfonyl)-2345-tetrahydro-1H-15-benzodiazepine
SMILES
COc(ccc(F)c1)c1S(N(CCC1)c(cccc2)c2N1C(C1CC1)=O)(=O)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
404.46
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
5.00
Number of Nitrogen and Oxygen Atoms
6
Partition Coefficient, logP
2.863
Distribution Coefficient, logD
2.863
Water Solubility, LogSw
-3.39
Polar Surface Area
55.268
Acid Dissociation Constant (pKa)
21.34
Base Dissociation Constant (pKb)
-2.27
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
35.00
T599-3733 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
Bromodomain Modulators Library (5801 compounds)
Protein-Protein Interaction Library (218420 compounds)
Beyond the Flatland Library sp3 enriched (92988 compounds)
Included in 1.7M Stock Database
- PPI modulators
- Cyclic compounds
References: we are preparing a list of scientific research reports with T599-3733 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)