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ID: ALA5277126
Max Phase: Preclinical
Molecular Formula: C20H20N2O2
Molecular Weight: 320.39
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(C(=O)c2ccc(Cn3ccnc3)cc2)cc1
Standard InChI: InChI=1S/C20H20N2O2/c1-2-13-24-19-9-7-18(8-10-19)20(23)17-5-3-16(4-6-17)14-22-12-11-21-15-22/h3-12,15H,2,13-14H2,1H3
Standard InChI Key: BJRWHJYIPWHMBI-UHFFFAOYSA-N
Associated Targets(Human)
CYP19A1 Tclin 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: 320.39 | Molecular Weight (Monoisotopic): 320.1525 | AlogP: 3.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.47 | CX LogP: 3.98 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.21 |
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):