| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2402028
Max Phase: Preclinical
Molecular Formula: C18H18N2O6
Molecular Weight: 358.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)n2C(=O)c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C18H18N2O6/c1-23-11-5-6-13-12(9-11)19-18(22)20(13)17(21)10-7-14(24-2)16(26-4)15(8-10)25-3/h5-9H,1-4H3,(H,19,22)
Standard InChI Key: CLAJXEICSSUZAF-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 358.35 | Molecular Weight (Monoisotopic): 358.1165 | AlogP: 2.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.33 | CX Basic pKa: | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: -0.43 |
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):