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ID: ALA1950809
Max Phase: Preclinical
Molecular Formula: C15H13NO2
Molecular Weight: 239.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1
Standard InChI: InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1
Standard InChI Key: GHZHWDWADLAOIQ-CYBMUJFWSA-N
Associated Targets(Human)
Estrogen receptor beta 9272 Activities
Estrogen receptor alpha 17718 Activities
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Associated Targets(non-human)
Estrogen receptor beta 73 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 239.27 | Molecular Weight (Monoisotopic): 239.0946 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.19 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: 0.27 |
References
| 1. Carroll VM, Jeyakumar M, Carlson KE, Katzenellenbogen JA.. (2012) Diarylpropionitrile (DPN) enantiomers: synthesis and evaluation of estrogen receptor β-selective ligands., 55 (1): [PMID:22122563] [10.1021/jm201436k] |
Source
Source(1):