K403-0089 Screening compound: ethyl 2-(2-{[4-(3-chlorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
Chemical Structure Depiction of ChemDiv screening compound K403-0089
ethyl 2-(2-{[4-(3-chlorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-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
K403-0089
Molecular Formula
C28H25ClN6O6S2 (C28 H25 ClN6 O6 S2)
Compound Name
ethyl 2-(2-{[4-(3-chlorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
IUPAC name
ethyl 2-(2-{[4-(3-chlorophenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-124-triazol-3-yl]sulfanyl}acetamido)-4H5H6H-cyclopenta[b]thiophene-3-carboxylate
SMILES
CCOC(c1c(NC(CSc2nnc(CNC(c(cc3)ccc3[N+]([O-])=O)=O)n2-c2cccc(Cl)c2)=O)sc2c1CCC2)=O
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
641.13
Hydrogen Bond Acceptors Count
14.00
Hydrogen Bond Donors Count
2.00
Rotatable Bond Count
14.00
Number of Nitrogen and Oxygen Atoms
12
Partition Coefficient, logP
4.810
Distribution Coefficient, logD
2.829
Water Solubility, LogSw
-5.03
Polar Surface Area
127.739
Acid Dissociation Constant (pKa)
5.42
Base Dissociation Constant (pKb)
-0.18
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
25.00
K403-0089 in Drug Discovery
Included in Screening Libraries
Eccentric PPI Library (11937 compounds)
Protein-Protein Interaction Library (218420 compounds)
Included in 1.7M Stock Database
- PPI modulators
- PPI modulators
- Cyclic compounds
References: we are preparing a list of scientific research reports with K403-0089 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)