| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2165320
Max Phase: Preclinical
Molecular Formula: C21H18N2O2
Molecular Weight: 330.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCc2cc(-c3cccnc3)c(OCc3ccccc3)cc2N1
Standard InChI: InChI=1S/C21H18N2O2/c24-21-9-8-16-11-18(17-7-4-10-22-13-17)20(12-19(16)23-21)25-14-15-5-2-1-3-6-15/h1-7,10-13H,8-9,14H2,(H,23,24)
Standard InChI Key: VGFAZLJERHRJJT-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 17A1 3627 Activities
Cytochrome P450 11B1 1750 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 11B2 2325 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cytochrome P450 19A1 6099 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Cytochrome P450 11B1 49 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: 330.39 | Molecular Weight (Monoisotopic): 330.1368 | AlogP: 4.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 4.58 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.65 |
References
| 1. Hu Q, Yin L, Hartmann RW.. (2012) Selective dual inhibitors of CYP19 and CYP11B2: targeting cardiovascular diseases hiding in the shadow of breast cancer., 55 (16): [PMID:22861193] [10.1021/jm3004637] |
| 2. Hu Q, Kunde J, Hanke N, Hartmann RW.. (2015) Identification of 4-(4-nitro-2-phenethoxyphenyl)pyridine as a promising new lead for discovering inhibitors of both human and rat 11β-Hydroxylase., 96 [PMID:25874338] [10.1016/j.ejmech.2015.04.013] |
Source
Source(1):