| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA461518
Max Phase: Preclinical
Molecular Formula: C10H13N3O
Molecular Weight: 191.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N\O)N1CCc2ccccc2C1
Standard InChI: InChI=1S/C10H13N3O/c11-10(12-14)13-6-5-8-3-1-2-4-9(8)7-13/h1-4,14H,5-7H2,(H2,11,12)
Standard InChI Key: XTTAIKKVDJISCN-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: 191.23 | Molecular Weight (Monoisotopic): 191.1059 | AlogP: 0.75 | #Rotatable Bonds: 0 |
| Polar Surface Area: 61.85 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 7.63 | CX LogP: 1.06 | CX LogD: 0.64 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.28 | Np Likeness Score: -0.77 |
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):