| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA513625
Max Phase: Preclinical
Molecular Formula: C19H24N4O3
Molecular Weight: 356.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(OCCCCCOc2ccc(/C(N)=N\O)cc2)cc1
Standard InChI: InChI=1S/C19H24N4O3/c20-18(21)14-4-8-16(9-5-14)25-12-2-1-3-13-26-17-10-6-15(7-11-17)19(22)23-24/h4-11,24H,1-3,12-13H2,(H3,20,21)(H2,22,23)
Standard InChI Key: UREYBSXWRHBDHQ-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: 356.43 | Molecular Weight (Monoisotopic): 356.1848 | AlogP: 2.69 | #Rotatable Bonds: 10 |
| Polar Surface Area: 126.94 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.94 | CX Basic pKa: 11.83 | CX LogP: 1.89 | CX LogD: 0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.17 | Np Likeness Score: -0.29 |
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):