ID: ALA3752355
Chembl Id: CHEMBL3752355
PubChem CID: 11709184
Max Phase: Preclinical
Molecular Formula: C19H22O3
Molecular Weight: 298.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]12C=CC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Standard InChI: InChI=1S/C19H22O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h3-4,8,10-13,22H,5-7,9H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
Standard InChI Key: NMSKTPUZMBOAGF-KZQROQTASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 298.38 | Molecular Weight (Monoisotopic): 298.1569 | AlogP: 3.53 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.94 | CX Basic pKa: ┄ | CX LogP: 3.05 | CX LogD: 3.04 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 2.54 |
| 1. 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] |
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