| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA31663
Max Phase: Preclinical
Molecular Formula: C17H17NO4
Molecular Weight: 299.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(OC)c(OC)c2OC)c(C#N)c1
Standard InChI: InChI=1S/C17H17NO4/c1-19-12-5-6-13(11(9-12)10-18)14-7-8-15(20-2)17(22-4)16(14)21-3/h5-9H,1-4H3
Standard InChI Key: GVDLHOZBGFAALZ-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Associated Targets(non-human)
Tubulin polymerization-promoting protein 21 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nicotiana tabacum 382 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: 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 299.33 | Molecular Weight (Monoisotopic): 299.1158 | AlogP: 3.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.21 |
References
| 1. Young DH, Tice CM, Michelotti EL, Roemmele RC, Slawecki RA, Rubio FM, Rolling JA.. (2001) Structure-activity relationships of phenylcyclohexene and biphenyl antitubulin compounds against plant and mammalian cells., 11 (11): [PMID:11378362] [10.1016/s0960-894x(01)00246-3] |
Source
Source(1):