| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200061
Max Phase: Preclinical
Molecular Formula: C19H17N3O2
Molecular Weight: 319.36
Associated Items:
Representations
Canonical SMILES: Oc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1
Standard InChI: InChI=1S/C19H17N3O2/c23-15-8-9-18-17(11-15)21-19(20-12-16-7-4-10-24-16)22(18)13-14-5-2-1-3-6-14/h1-11,23H,12-13H2,(H,20,21)
Standard InChI Key: HOZIURBGZFNMKB-UHFFFAOYSA-N
Associated Targets(Human)
Short transient receptor potential channel 5 300 Activities
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: 319.36 | Molecular Weight (Monoisotopic): 319.1321 | AlogP: 4.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.13 | CX Basic pKa: 6.92 | CX LogP: 3.85 | CX LogD: 3.71 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -1.26 |
References
| 1. Chen L, Zhang Z, Tian H, Jiang S, Ji Y, Liu M, Shen J, Cao Z, Wang K.. (2022) Synthesis of AC1903 analogs as potent transient receptor potential canonical channel 4/5 inhibitors and biological evaluation., 68 [PMID:35653869] [10.1016/j.bmc.2022.116853] |
Source
Source(1):