C726-0787 Screening compound: (6E)-6-({1-[3-(2,4-dimethylphenoxy)propyl]-1H-pyrrol-2-yl}methylidene)-5-imino-2-(pyrrolidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Chemical Structure Depiction of ChemDiv screening compound C726-0787
(6E)-6-({1-[3-(2,4-dimethylphenoxy)propyl]-1H-pyrrol-2-yl}methylidene)-5-imino-2-(pyrrolidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-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
C726-0787
Molecular Formula
C25H28N6O2S (C25 H28 N6 O2 S)
Compound Name
(6E)-6-({1-[3-(2,4-dimethylphenoxy)propyl]-1H-pyrrol-2-yl}methylidene)-5-imino-2-(pyrrolidin-1-yl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
IUPAC name
(6E)-6-({1-[3-(24-dimethylphenoxy)propyl]-1H-pyrrol-2-yl}methylidene)-5-imino-2-(pyrrolidin-1-yl)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one
SMILES
Cc(cc1)cc(C)c1OCCCn1c(/C=C(\C(N2N=C(N3CCCC3)SC2=N2)=N)/C2=O)ccc1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
476.6
Hydrogen Bond Acceptors Count
7.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
7.00
Number of Nitrogen and Oxygen Atoms
8
Partition Coefficient, logP
4.736
Distribution Coefficient, logD
1.297
Water Solubility, LogSw
-4.56
Polar Surface Area
67.974
Acid Dissociation Constant (pKa)
26.71
Base Dissociation Constant (pKb)
10.84
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
36.00
C726-0787 in Drug Discovery
Included in Screening Libraries
?ysteine Targeted Covalent Library (39471 compounds)
Included in 1.7M Stock Database
References: we are preparing a list of scientific research reports with C726-0787 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)