| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA150772
Max Phase: Preclinical
Molecular Formula: C15H18N2O3
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(c2ccc(NC(C)=O)cc2)CCC(=O)NC1=O
Standard InChI: InChI=1S/C15H18N2O3/c1-3-15(9-8-13(19)17-14(15)20)11-4-6-12(7-5-11)16-10(2)18/h4-7H,3,8-9H2,1-2H3,(H,16,18)(H,17,19,20)
Standard InChI Key: PBWKSBSBPBMFIS-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 19A1 6099 Activities
Associated Targets(non-human)
Cytochrome P450 11A1 161 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 274.32 | Molecular Weight (Monoisotopic): 274.1317 | AlogP: 1.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: | CX LogP: 1.37 | CX LogD: 1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.82 | Np Likeness Score: -0.51 |
References
| 1. Foster AB, Jarman M, Leung CS, Rowlands MG, Taylor GN.. (1983) Analogues of aminoglutethimide: selective inhibition of cholesterol side-chain cleavage., 26 (1): [PMID:6827528] [10.1021/jm00355a011] |
Source
Source(1):