ID: ALA1283
Max Phase: Preclinical
Molecular Formula: C13H14N2O4
Molecular Weight: 262.26
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 4-Nitroglutethimide
Synonyms from Alternative Forms(1):
Canonical SMILES: CCC1(c2ccc([N+](=O)[O-])cc2)CCC(=O)NC1=O
Standard InChI: InChI=1S/C13H14N2O4/c1-2-13(8-7-11(16)14-12(13)17)9-3-5-10(6-4-9)15(18)19/h3-6H,2,7-8H2,1H3,(H,14,16,17)
Standard InChI Key: ZHPKYOHYUWTINN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 262.26 | Molecular Weight (Monoisotopic): 262.0954 | AlogP: 1.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.69 | CX Basic pKa: | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.51 | Np Likeness Score: -0.51 |
| 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(1):
