| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GUANOXABENZ
ID: ALA461343
Max Phase: Phase
Molecular Formula: C8H8Cl2N4O
Molecular Weight: 247.09
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 43-663
Synonyms from Alternative Forms(1):
Canonical SMILES: N=C(NO)N/N=C/c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)/b12-4+
Standard InChI Key: QKIQJNNDIWGVEH-UUILKARUSA-N
Associated Targets(Human)
Mitochondrial amidoxime-reducing component 1 51 Activities
Mitochondrial amidoxime reducing component 2 38 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
SARS-CoV-2 38078 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: Yes | 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: 247.09 | Molecular Weight (Monoisotopic): 246.0075 | AlogP: 1.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.50 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.25 | CX LogP: 2.24 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.37 | Np Likeness Score: -1.04 |
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] |
| 2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, |
| 3. WHO Anatomical Therapeutic Chemical Classification, |
| 4. Indorf P, Kubitza C, Scheidig AJ, Kunze T, Clement B.. (2020) Drug Metabolism by the Mitochondrial Amidoxime Reducing Component (mARC): Rapid Assay and Identification of New Substrates., 63 (12): [PMID:31790578] [10.1021/acs.jmedchem.9b01483] |
| 5. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source
Source(4):