| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1628080
Max Phase: Preclinical
Molecular Formula: C21H28BrNO3
Molecular Weight: 422.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CNC(=O)CBr
Standard InChI: InChI=1S/C21H28BrNO3/c1-20-8-6-16-15-5-3-14(24)10-13(15)2-4-17(16)18(20)7-9-21(20,26)12-23-19(25)11-22/h3,5,10,16-18,24,26H,2,4,6-9,11-12H2,1H3,(H,23,25)/t16-,17-,18+,20+,21-/m1/s1
Standard InChI Key: VAUDLNNWQPHUCE-FJWRRNOESA-N
Associated Targets(non-human)
Estrogen receptor 420 Activities
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: 422.36 | Molecular Weight (Monoisotopic): 421.1253 | AlogP: 3.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.33 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: 1.33 |
References
| 1. el Garrouj D, Aliau S, Aumelas A, Borgna JL.. (1995) Steroidal affinity labels of the estrogen receptor. 2. 17 alpha-[(Haloacetamido)alkyl]estradiols., 38 (13): [PMID:7608900] [10.1021/jm00013a011] |
Source
Source(1):