ID: ALA123802
Chembl Id: CHEMBL123802
PubChem CID: 10712032
Max Phase: Preclinical
Molecular Formula: C17H14N4O4
Molecular Weight: 338.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
Standard InChI: InChI=1S/C17H14N4O4/c1-20(11-5-3-2-4-6-11)19-17(23)16(22)14-10-18-15-8-7-12(21(24)25)9-13(14)15/h2-10,18H,1H3,(H,19,23)
Standard InChI Key: COEHNWRMZHFUOQ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 338.32 | Molecular Weight (Monoisotopic): 338.1015 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.95 | CX Basic pKa: 1.24 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: -1.11 |
| 1. Da Settimo A, Primofiore G, Da Settimo F, Marini AM, Novellino E, Greco G, Gesi M, Martini C, Giannaccini G, Lucacchini A.. (1998) N'-Phenylindol-3-ylglyoxylohydrazide derivatives: synthesis, structure-activity relationships, molecular modeling studies, and pharmacological action on brain benzodiazepine receptors., 41 (20): [PMID:9748357] [10.1021/jm9800301] |
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