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ID: ALA5266533
Max Phase: Preclinical
Molecular Formula: C17H14N2O2
Molecular Weight: 278.31
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(O)cc1)c1cccc(Cn2ccnc2)c1
Standard InChI: InChI=1S/C17H14N2O2/c20-16-6-4-14(5-7-16)17(21)15-3-1-2-13(10-15)11-19-9-8-18-12-19/h1-10,12,20H,11H2
Standard InChI Key: QUOYRYPDXFOSKY-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 19A1 6099 Activities
MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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MCF-10A 2462 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 278.31 | Molecular Weight (Monoisotopic): 278.1055 | AlogP: 2.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.86 | CX Basic pKa: 6.45 | CX LogP: 2.82 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -1.03 |
References
| 1. Caciolla J, Martini S, Spinello A, Belluti F, Bisi A, Zaffaroni N, Magistrato A, Gobbi S.. (2022) Single-digit nanomolar inhibitors lock the aromatase active site via a dualsteric targeting strategy., 244 [PMID:36240547] [10.1016/j.ejmech.2022.114802] |
Source
Source(1):