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Methyl 5-(4-methoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)amino]thiophene-2-carboxylate
ID: ALA4281372
Chembl Id: CHEMBL4281372
PubChem CID: 145979045
Max Phase: Preclinical
Molecular Formula: C22H23NO6S
Molecular Weight: 429.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)c1sc(-c2ccc(OC)cc2)cc1Nc1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C22H23NO6S/c1-25-15-8-6-13(7-9-15)19-12-16(21(30-19)22(24)29-5)23-14-10-17(26-2)20(28-4)18(11-14)27-3/h6-12,23H,1-5H3
Standard InChI Key: NDWRKPQAZFVONP-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 429.49 | Molecular Weight (Monoisotopic): 429.1246 | AlogP: 4.98 | #Rotatable Bonds: 8 |
Polar Surface Area: 75.25 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.64 | CX LogD: 5.64 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -0.76 |
References
1. Romagnoli R, Kimatrai Salvador M, Schiaffino Ortega S, Baraldi PG, Oliva P, Baraldi S, Lopez-Cara LC, Brancale A, Ferla S, Hamel E, Balzarini J, Liekens S, Mattiuzzo E, Basso G, Viola G.. (2018) 2-Alkoxycarbonyl-3-arylamino-5-substituted thiophenes as a novel class of antimicrotubule agents: Design, synthesis, cell growth and tubulin polymerization inhibition., 143 [PMID:29220790] [10.1016/j.ejmech.2017.11.096] |