| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4762961
Max Phase: Preclinical
Molecular Formula: C16H18O4S
Molecular Weight: 306.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccsc1/C=C\c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C16H18O4S/c1-17-12-7-8-21-15(12)6-5-11-9-13(18-2)16(20-4)14(10-11)19-3/h5-10H,1-4H3/b6-5-
Standard InChI Key: VFTICDMKHKGWMA-WAYWQWQTSA-N
Associated Targets(Human)
Tubulin 5180 Activities
MES-SA/Dx5 643 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RL 305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A2780 11979 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MIA PaCa-2 5949 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 306.38 | Molecular Weight (Monoisotopic): 306.0926 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 36.92 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -0.26 |
References
| 1. Faouzi A,Arnaud A,Bancet A,Barette C,Preto J,Do CV,Jordheim LP,Bousfiha Z,Nguyen TTB,Verrière M,Farce A,Fauvarque MO,Barret R,Lomberget T. (2021) Combretastatin A-4 sulfur-containing heterocyclic derivatives: Synthesis, antiproliferative activities and molecular docking studies., 215 [PMID:33618157] [10.1016/j.ejmech.2021.113275] |
Source
Source(1):