My Cart
You have no items in your shopping cart.
ID: ALA4289244
Chembl Id: CHEMBL4289244
PubChem CID: 145988165
Max Phase: Preclinical
Molecular Formula: C23H25NO6S
Molecular Weight: 443.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1Nc1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C23H25NO6S/c1-6-30-23(25)22-17(13-20(31-22)14-7-9-16(26-2)10-8-14)24-15-11-18(27-3)21(29-5)19(12-15)28-4/h7-13,24H,6H2,1-5H3
Standard InChI Key: FIWVELFHLPDOAY-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
Molecular Weight: 443.52 | Molecular Weight (Monoisotopic): 443.1403 | AlogP: 5.37 | #Rotatable Bonds: 9 |
Polar Surface Area: 75.25 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.00 | CX LogD: 6.00 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -0.84 |
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] |
Source(1):