| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA151542
Max Phase: Preclinical
Molecular Formula: C13H14N2O5
Molecular Weight: 278.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(c2ccc(O)c([N+](=O)[O-])c2)CCC(=O)NC1=O
Standard InChI: InChI=1S/C13H14N2O5/c1-2-13(6-5-11(17)14-12(13)18)8-3-4-10(16)9(7-8)15(19)20/h3-4,7,16H,2,5-6H2,1H3,(H,14,17,18)
Standard InChI Key: LHHLHMPOMLCEHJ-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 |
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Properties
| Molecular Weight: 278.26 | Molecular Weight (Monoisotopic): 278.0903 | AlogP: 1.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 109.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.73 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.03 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: -0.19 |
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):