| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3249711
Max Phase: Preclinical
Molecular Formula: C21H25N3O3S
Molecular Weight: 399.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4/C(=N\N4C(=N)SCC4=O)C[C@H]3[C@@H]1CC[C@@H]2O
Standard InChI: InChI=1S/C21H25N3O3S/c1-21-7-6-13-12-3-2-11(25)8-15(12)17(23-24-19(27)10-28-20(24)22)9-14(13)16(21)4-5-18(21)26/h2-3,8,13-14,16,18,22,25-26H,4-7,9-10H2,1H3/b22-20?,23-17-/t13-,14-,16+,18+,21+/m1/s1
Standard InChI Key: PKCKNJXHPDUORF-NAQMANCOSA-N
Associated Targets(non-human)
Estrogen receptor alpha 45 Activities
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 399.52 | Molecular Weight (Monoisotopic): 399.1617 | AlogP: 3.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 96.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.44 | CX Basic pKa: | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: 1.26 |
References
| 1. Clark ER, Omar AM, Prestwich G.. (1977) Potential steroidal antiestrogens., 20 (8): [PMID:894681] [10.1021/jm00218a022] |
Source
Source(1):