| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2402026
Max Phase: Preclinical
Molecular Formula: C18H20N2O5
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)n2Cc1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C18H20N2O5/c1-22-12-5-6-14-13(9-12)19-18(21)20(14)10-11-7-15(23-2)17(25-4)16(8-11)24-3/h5-9H,10H2,1-4H3,(H,19,21)
Standard InChI Key: HPEASKXOSUJGLS-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Tubulin 1327 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 344.37 | Molecular Weight (Monoisotopic): 344.1372 | AlogP: 2.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.57 |
References
| 1. Sun Y, Pandit B, Chettiar SN, Etter JP, Lewis A, Johnsamuel J, Li PK.. (2013) Design, synthesis and biological studies of novel tubulin inhibitors., 23 (15): [PMID:23790539] [10.1016/j.bmcl.2013.04.078] |
Source
Source(1):