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ID: ALA5273492
Max Phase: Preclinical
Molecular Formula: C22H20N2O2
Molecular Weight: 344.41
Associated Items:
Representations
Canonical SMILES: CCC#CCOc1ccc(C(=O)c2ccc(Cn3ccnc3)cc2)cc1
Standard InChI: InChI=1S/C22H20N2O2/c1-2-3-4-15-26-21-11-9-20(10-12-21)22(25)19-7-5-18(6-8-19)16-24-14-13-23-17-24/h5-14,17H,2,15-16H2,1H3
Standard InChI Key: ORSNBMQKGUKOJG-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: 344.41 | Molecular Weight (Monoisotopic): 344.1525 | AlogP: 3.95 | #Rotatable Bonds: 6 |
| 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: 4.61 | CX LogD: 4.58 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.05 |
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):