ID: ALA371012
Chembl Id: CHEMBL371012
PubChem CID: 13896065
Max Phase: Preclinical
Molecular Formula: C20H15NO
Molecular Weight: 285.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1
Standard InChI: InChI=1S/C20H15NO/c22-16-12-10-14(11-13-16)19-17-8-4-5-9-18(17)21-20(19)15-6-2-1-3-7-15/h1-13,21-22H
Standard InChI Key: OITCYCYIUVYFKQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 285.35 | Molecular Weight (Monoisotopic): 285.1154 | AlogP: 5.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.02 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.70 | CX Basic pKa: ┄ | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: 0.15 |
| 1. Chesworth R, Wessel MD, Heyden L, Mangano FM, Zawistoski M, Gegnas L, Galluzzo D, Lefker B, Cameron KO, Tickner J, Lu B, Castleberry TA, Petersen DN, Brault A, Perry P, Ng O, Owen TA, Pan L, Ke HZ, Brown TA, Thompson DD, DaSilva-Jardine P.. (2005) Estrogen receptor beta selective ligands: discovery and SAR of novel heterocyclic ligands., 15 (24): [PMID:16219463] [10.1016/j.bmcl.2005.08.010] |
Source(1):
