| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200929
Max Phase: Preclinical
Molecular Formula: C23H29N5O2
Molecular Weight: 407.52
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1cnc2ccc(N3CC[C@H](N(C)C(=O)C(C)(C)C)C3)nn12
Standard InChI: InChI=1S/C23H29N5O2/c1-23(2,3)22(29)26(4)16-12-13-27(15-16)21-11-10-20-24-14-18(28(20)25-21)17-8-6-7-9-19(17)30-5/h6-11,14,16H,12-13,15H2,1-5H3/t16-/m0/s1
Standard InChI Key: HODWICYIOIDOJA-INIZCTEOSA-N
Associated Targets(Human)
Adaptor-associated kinase 1053 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: 407.52 | Molecular Weight (Monoisotopic): 407.2321 | AlogP: 3.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.78 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.66 | Np Likeness Score: -1.57 |
References
| 1. García-Cárceles J, Caballero E, Gil C, Martínez A.. (2022) Kinase Inhibitors as Underexplored Antiviral Agents., 65 (2.0): [PMID:33970631] [10.1021/acs.jmedchem.1c00302] |
Source
Source(1):