| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA162908
Max Phase: Preclinical
Molecular Formula: C17H19NO6
Molecular Weight: 333.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI: InChI=1S/C17H19NO6/c1-21-13-6-5-10(7-12(13)19)17(20)18-11-8-14(22-2)16(24-4)15(9-11)23-3/h5-9,19H,1-4H3,(H,18,20)
Standard InChI Key: NMNNKCCUFCWESB-UHFFFAOYSA-N
Associated Targets(non-human)
Tubulin alpha chain 497 Activities
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: 333.34 | Molecular Weight (Monoisotopic): 333.1212 | AlogP: 2.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 86.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 2.12 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.43 |
References
| 1. Shirai R, Tokuda K, Koiso Y, Iwasaki S. (1994) Synthesis and nti-tubulin activity of aza-combretastatins, 4 (5): [10.1016/S0960-894X(01)80183-9] |
Source
Source(1):