ID: ALA3753928
Chembl Id: CHEMBL3753928
Cas Number: 88847-87-4
PubChem CID: 67343
Max Phase: Preclinical
Molecular Formula: C18H23ClO2
Molecular Weight: 306.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]12CC[C@@H]3c4cc(Cl)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI: InChI=1S/C18H23ClO2/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: GCBCRGZIRHMTNJ-XSSYPUMDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 306.83 | Molecular Weight (Monoisotopic): 306.1387 | AlogP: 4.26 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.28 | CX Basic pKa: ┄ | CX LogP: 4.35 | CX LogD: 4.30 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: 1.90 |
| 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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