| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA192276
Max Phase: Preclinical
Molecular Formula: C18H18O7
Molecular Weight: 346.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)/C=C/c2cc(O)c(O)c(O)c2)c(OC)c1OC
Standard InChI: InChI=1S/C18H18O7/c1-23-15-7-5-11(17(24-2)18(15)25-3)12(19)6-4-10-8-13(20)16(22)14(21)9-10/h4-9,20-22H,1-3H3/b6-4+
Standard InChI Key: KWXZKQIRLLJUHU-GQCTYLIASA-N
Associated Targets(Human)
Tubulin beta-1 chain 182 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: 346.34 | Molecular Weight (Monoisotopic): 346.1053 | AlogP: 2.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: | CX LogP: 2.51 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: 0.67 |
References
| 1. Ducki S, Mackenzie G, Lawrence NJ, Snyder JP.. (2005) Quantitative structure-activity relationship (5D-QSAR) study of combretastatin-like analogues as inhibitors of tubulin assembly., 48 (2): [PMID:15658859] [10.1021/jm049444m] |
Source
Source(1):