| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5290216
Max Phase: Preclinical
Molecular Formula: C22H18N4
Molecular Weight: 338.41
Associated Items:
Representations
Canonical SMILES: CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21
Standard InChI: InChI=1S/C22H18N4/c1-2-25-20-11-7-6-10-18(20)19-14-17(12-13-21(19)25)26-22(15-23-24-26)16-8-4-3-5-9-16/h3-15H,2H2,1H3
Standard InChI Key: LJCANTASZGYJLG-UHFFFAOYSA-N
Associated Targets(Human)
Ras-related C3 botulinum toxin substrate 1 221 Activities
Cell division control protein 42 homolog 123 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: | 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: 338.41 | Molecular Weight (Monoisotopic): 338.1531 | AlogP: 5.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.27 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.46 | Np Likeness Score: -1.37 |
References
| 1. Gendaszewska-Darmach E, Garstka MA, Błażewska KM.. (2021) Targeting Small GTPases and Their Prenylation in Diabetes Mellitus., 64 (14.0): [PMID:34236862] [10.1021/acs.jmedchem.1c00410] |
Source
Source(1):