| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4579511
Max Phase: Preclinical
Molecular Formula: C18H16N4S
Molecular Weight: 320.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc(Cn2c(NCc3nccs3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C18H16N4S/c1-2-6-14(7-3-1)13-22-16-9-5-4-8-15(16)21-18(22)20-12-17-19-10-11-23-17/h1-11H,12-13H2,(H,20,21)
Standard InChI Key: LBNDIULXAWKQIH-UHFFFAOYSA-N
Associated Targets(non-human)
Short transient receptor potential channel 5 64 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 320.42 | Molecular Weight (Monoisotopic): 320.1096 | AlogP: 4.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.42 | CX LogP: 3.82 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -1.91 |
References
| 1. Sharma SH, Pablo JL, Montesinos MS, Greka A, Hopkins CR.. (2019) Design, synthesis and characterization of novel N-heterocyclic-1-benzyl-1H-benzo[d]imidazole-2-amines as selective TRPC5 inhibitors leading to the identification of the selective compound, AC1903., 29 (2): [PMID:30538066] [10.1016/j.bmcl.2018.12.007] |
Source
Source(1):