| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3216411
Max Phase: Preclinical
Molecular Formula: C26H42Cl2N2O2
Molecular Weight: 412.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCNC(c1ccc(OC)cc1)C(NCCCCC)c1ccc(OC)cc1.Cl.Cl
Standard InChI: InChI=1S/C26H40N2O2.2ClH/c1-5-7-9-19-27-25(21-11-15-23(29-3)16-12-21)26(28-20-10-8-6-2)22-13-17-24(30-4)18-14-22;;/h11-18,25-28H,5-10,19-20H2,1-4H3;2*1H
Standard InChI Key: AWPVNDOMSHTBBP-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: 412.62 | Molecular Weight (Monoisotopic): 412.3090 | AlogP: 6.05 | #Rotatable Bonds: 15 |
| Polar Surface Area: 42.52 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.22 | CX LogP: 6.23 | CX LogD: 4.39 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: -0.19 |
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):