| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4646047
Max Phase: Preclinical
Molecular Formula: C13H15N3O
Molecular Weight: 229.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Oc1cc(C2CCCC2)nn1-c1ccccn1
Standard InChI: InChI=1S/C13H15N3O/c17-13-9-11(10-5-1-2-6-10)15-16(13)12-7-3-4-8-14-12/h3-4,7-10,17H,1-2,5-6H2
Standard InChI Key: ZFYKOEMMQXYZFX-UHFFFAOYSA-N
Associated Targets(Human)
COQ7 Tbio 5-demethoxyubiquinone hydroxylase, mitochondrial (72 Activities)
WI-38 (2654 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 229.28 | Molecular Weight (Monoisotopic): 229.1215 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.94 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.47 | CX Basic pKa: 2.11 | CX LogP: 3.02 | CX LogD: 1.44 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.86 | Np Likeness Score: -1.59 |
References
| 1. Tsuganezawa K, Sekimata K, Nakagawa Y, Utata R, Nakamura K, Ogawa N, Koyama H, Shirouzu M, Fukami T, Kita K, Tanaka A.. (2020) Identification of small molecule inhibitors of human COQ7., 28 (1): [PMID:31753803] [10.1016/j.bmc.2019.115182] |
Source
Source(1):