| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3217063
Max Phase: Preclinical
Molecular Formula: C22H34Cl2N2O2
Molecular Weight: 356.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNC(c1ccccc1O)C(NCCCC)c1ccccc1O.Cl.Cl
Standard InChI: InChI=1S/C22H32N2O2.2ClH/c1-3-5-15-23-21(17-11-7-9-13-19(17)25)22(24-16-6-4-2)18-12-8-10-14-20(18)26;;/h7-14,21-26H,3-6,15-16H2,1-2H3;2*1H
Standard InChI Key: KJYLVKZRCYRUNT-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: 356.51 | Molecular Weight (Monoisotopic): 356.2464 | AlogP: 4.66 | #Rotatable Bonds: 11 |
| 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: 8.11 | CX Basic pKa: 9.85 | CX LogP: 3.75 | CX LogD: 3.33 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -0.11 |
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):