| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA432546
Max Phase: Preclinical
Molecular Formula: C21H28O4
Molecular Weight: 344.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc2c(cc1O)C(=O)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
Standard InChI: InChI=1S/C21H28O4/c1-3-25-19-11-14-12-8-9-21(2)16(5-7-20(21)24)13(12)4-6-17(22)15(14)10-18(19)23/h10-13,16,20,23-24H,3-9H2,1-2H3/t12?,13?,16?,20-,21-/m0/s1
Standard InChI Key: MWMQARHZUCGXAL-HIZMWCFTSA-N
Associated Targets(Human)
Cell line 371 Activities
Associated Targets(non-human)
Tubulin 169 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: 344.45 | Molecular Weight (Monoisotopic): 344.1988 | AlogP: 4.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.69 | CX Basic pKa: | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: 1.86 |
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):