| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA150294
Max Phase: Preclinical
Molecular Formula: C13H16N2O3
Molecular Weight: 248.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(c2ccc(N)c(O)c2)CCC(=O)NC1=O
Standard InChI: InChI=1S/C13H16N2O3/c1-2-13(6-5-11(17)15-12(13)18)8-3-4-9(14)10(16)7-8/h3-4,7,16H,2,5-6,14H2,1H3,(H,15,17,18)
Standard InChI Key: SVXHPKPQUSGYNH-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: 248.28 | Molecular Weight (Monoisotopic): 248.1161 | AlogP: 1.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.20 | CX Basic pKa: 4.34 | CX LogP: 1.00 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.41 | Np Likeness Score: 0.46 |
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):