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ID: ALA1628064
Max Phase: Preclinical
Molecular Formula: C18H23BrO2
Molecular Weight: 351.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI: InChI=1S/C18H23BrO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
Standard InChI Key: SORISAYAZBCIQH-XSSYPUMDSA-N
Associated Targets(Human)
Cytochrome P450 19A1 6099 Activities
Cytochrome P450 1B1 1148 Activities
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Associated Targets(non-human)
Estrogen receptor 1901 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Estrogen receptor 420 Activities
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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: 351.28 | Molecular Weight (Monoisotopic): 350.0881 | AlogP: 4.37 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.48 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: 2.07 |
References
| 1. Heiman DF, Senderoff SG, Katzenellenbogen JA, Neeley RJ.. (1980) Estrogen receptor based imaging agents. 1. Synthesis and receptor binding affinity of some aromatic and D-ring halogenated estrogens., 23 (9): [PMID:7411555] [10.1021/jm00183a007] |
| 2. Gantchev TG, Ali H, van Lier JE.. (1994) Quantitative structure-activity relationships/comparative molecular field analysis (QSAR/CoMFA) for receptor-binding properties of halogenated estradiol derivatives., 37 (24): [PMID:7990116] [10.1021/jm00050a013] |
| 3. Yadav MR, Barmade MA, Tamboli RS, Murumkar PR.. (2015) Developing steroidal aromatase inhibitors-an effective armament to win the battle against breast cancer., 105 [PMID:26469743] [10.1016/j.ejmech.2015.09.038] |
| 4. Poirier D, Roy J, Cortés-Benítez F, Dutour R.. (2016) Targeting cytochrome P450 (CYP) 1B1 with steroid derivatives., 26 (21): [PMID:27687674] [10.1016/j.bmcl.2016.09.046] |
| 5. Adhikari N, Baidya SK, Jha T.. (2020) Effective anti-aromatase therapy to battle against estrogen-mediated breast cancer: Comparative SAR/QSAR assessment on steroidal aromatase inhibitors., 208 [PMID:33017749] [10.1016/j.ejmech.2020.112845] |
Source
Source(1):