K891-0445 Screening compound: methyl 3-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxylate
Chemical Structure Depiction of ChemDiv screening compound K891-0445
methyl 3-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxylate
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
K891-0445
Molecular Formula
C21H22N2O2S (C21 H22 N2 O2 S)
Compound Name
methyl 3-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxylate
IUPAC name
methyl 6-amino-8-(4-methylphenyl)-4-thia-2-azatricyclo[7.5.0.0^{37}]tetradeca-1(9)257-tetraene-5-carboxylate
SMILES
Cc(cc1)ccc1-c1c(c(N)c(C(OC)=O)s2)c2nc2c1CCCCC2
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
366.48
Hydrogen Bond Acceptors Count
4.00
Hydrogen Bond Donors Count
2.00
Rotatable Bond Count
3.00
Number of Nitrogen and Oxygen Atoms
4
Partition Coefficient, logP
5.803
Distribution Coefficient, logD
5.775
Water Solubility, LogSw
-5.76
Polar Surface Area
52.000
Acid Dissociation Constant (pKa)
18.37
Base Dissociation Constant (pKb)
6.22
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
33.30
K891-0445 in Drug Discovery
Included in Screening Libraries
Antiviral Library (67538 compounds)
Protein-Protein Interaction Library (218420 compounds)
Recognition Elements PPI Library (24135 compounds)
Included in 1.7M Stock Database
- Antiviral
- Infections
- Immune system
- PPI modulators
- PPI modulators
- Mimetics
References: we are preparing a list of scientific research reports with K891-0445 chemical compound. It will be published here after verification.
Frequently Asked Questions
Check Price and Availability of K891-0445, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
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)