| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA460304
Max Phase: Preclinical
Molecular Formula: C14H15N7O2
Molecular Weight: 313.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\O)c1ccc(/N=N/Nc2ccc(/C(N)=N/O)cc2)cc1
Standard InChI: InChI=1S/C14H15N7O2/c15-13(19-22)9-1-5-11(6-2-9)17-21-18-12-7-3-10(4-8-12)14(16)20-23/h1-8,22-23H,(H2,15,19)(H2,16,20)(H,17,18)
Standard InChI Key: CVJALUVRVNVEGD-UHFFFAOYSA-N
Associated Targets(Human)
Mitochondrial amidoxime-reducing component 1 51 Activities
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: 313.32 | Molecular Weight (Monoisotopic): 313.1287 | AlogP: 1.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 153.97 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 15.00 | CX LogP: 1.76 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.19 | Np Likeness Score: -0.71 |
References
| 1. Gruenewald S, Wahl B, Bittner F, Hungeling H, Kanzow S, Kotthaus J, Schwering U, Mendel RR, Clement B.. (2008) The fourth molybdenum containing enzyme mARC: cloning and involvement in the activation of N-hydroxylated prodrugs., 51 (24): [PMID:19053771] [10.1021/jm8010417] |
Source
Source(1):