| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA366829
Max Phase: Preclinical
Molecular Formula: C26H35NO6
Molecular Weight: 457.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc2c(cc1OC(C)=O)/C(=N/OC)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(C)=O
Standard InChI: InChI=1S/C26H35NO6/c1-6-31-23-13-19-17-11-12-26(4)21(8-10-25(26)33-16(3)29)18(17)7-9-22(27-30-5)20(19)14-24(23)32-15(2)28/h13-14,17-18,21,25H,6-12H2,1-5H3/b27-22+/t17?,18?,21?,25-,26-/m0/s1
Standard InChI Key: BYJPANILEZPUCK-UFNOMAJGSA-N
Associated Targets(non-human)
Tubulin 169 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: 457.57 | Molecular Weight (Monoisotopic): 457.2464 | AlogP: 5.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.10 | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: 1.30 |
References
| 1. Wang Z, Yang D, Mohanakrishnan AK, Fanwick PE, Nampoothiri P, Hamel E, Cushman M.. (2000) Synthesis of B-ring homologated estradiol analogues that modulate tubulin polymerization and microtubule stability., 43 (12): [PMID:10882369] [10.1021/jm0001119] |
Source
Source(1):