| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3216417
Max Phase: Preclinical
Molecular Formula: C20H30Cl2N2O2
Molecular Weight: 328.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(c1ccc(O)cc1)C(NCCC)c1ccc(O)cc1.Cl.Cl
Standard InChI: InChI=1S/C20H28N2O2.2ClH/c1-3-13-21-19(15-5-9-17(23)10-6-15)20(22-14-4-2)16-7-11-18(24)12-8-16;;/h5-12,19-24H,3-4,13-14H2,1-2H3;2*1H
Standard InChI Key: MIKAKAQMOLPEEK-UHFFFAOYSA-N
Associated Targets(non-human)
Estrogen receptor 2172 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: 328.46 | Molecular Weight (Monoisotopic): 328.2151 | AlogP: 3.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.52 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 8.87 | CX LogP: 3.53 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -0.02 |
References
| 1. von Angerer E, Egginger G, Kranzfelder G, Bernhauer H, Schönenberger H.. (1982) N,N'-Dialkyl-1,2-bis(hydroxyphenyl)ethylenediamines and N,N-dialkyl-4,5-bis(4-hydroxyphenyl)imidazolidines: syntheses and evaluation of their mammary tumor inhibiting activity., 25 (7): [PMID:6809943] [10.1021/jm00349a013] |
Source
Source(1):