S732-0445 Screening compound: (9aR,12aS)-8-methyl-1-[(3-methyl-2-thienyl)methyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
Chemical Structure Depiction of ChemDiv screening compound S732-0445
(9aR,12aS)-8-methyl-1-[(3-methyl-2-thienyl)methyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-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
S732-0445
Molecular Formula
C19H30N2OS (C19 H30 N2 OS)
Compound Name
(9aR,12aS)-8-methyl-1-[(3-methyl-2-thienyl)methyl]dodecahydrocyclopenta[b][1,5]diazacycloundecin-9(2H)-one
IUPAC name
(9aR12aS)-8-methyl-1-[(3-methylthiophen-2-yl)methyl]-tetradecahydrocyclopenta[b]15-diazacycloundecan-9-one
SMILES
Cc1c(CN(CCCCCCN2C)[C@@H](CCC3)[C@@H]3C2=O)scc1
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
334.53
Hydrogen Bond Acceptors Count
3.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
2.00
Number of Nitrogen and Oxygen Atoms
3
Partition Coefficient, logP
3.213
Distribution Coefficient, logD
2.849
Water Solubility, LogSw
-3.27
Polar Surface Area
21.475
Acid Dissociation Constant (pKa)
22.03
Base Dissociation Constant (pKb)
7.52
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
73.68
S732-0445 in Drug Discovery
Included in Screening Libraries
Macrocycles Library (2450 compounds)
Protein-Protein Interaction Library (218420 compounds)
Peptidomimetic Library (37031 compounds)
Included in 1.7M Stock Database
- PPI modulators
- PPI modulators
- PPI modulators
- Cyclic compounds
- Mimetics
References: we are preparing a list of scientific research reports with S732-0445 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)