| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208680
Max Phase: Preclinical
Molecular Formula: C17H20N4O2
Molecular Weight: 312.37
Associated Items:
Representations
Canonical SMILES: COc1c(-c2cnco2)ccc2nc(C(N)CC(C)C)ncc12
Standard InChI: InChI=1S/C17H20N4O2/c1-10(2)6-13(18)17-20-7-12-14(21-17)5-4-11(16(12)22-3)15-8-19-9-23-15/h4-5,7-10,13H,6,18H2,1-3H3
Standard InChI Key: LBVHXHVGFFIKHW-UHFFFAOYSA-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: 312.37 | Molecular Weight (Monoisotopic): 312.1586 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.79 | CX LogP: 2.09 | CX LogD: 1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.22 |
References
| 1. Hartz RA, Ahuja VT, Nara SJ, Kumar CMV, Manepalli RKVLP, Sarvasiddhi SK, Honkhambe S, Patankar V, Dasgupta B, Rajamani R, Muckelbauer JK, Camac DM, Ghosh K, Pokross M, Kiefer SE, Brown JM, Hunihan L, Gulianello M, Lewis M, Lippy JS, Surti N, Hamman BD, Allen J, Kostich WA, Bronson JJ, Macor JE, Dzierba CD.. (2022) Bicyclic Heterocyclic Replacement of an Aryl Amide Leading to Potent and Kinase-Selective Adaptor Protein 2-Associated Kinase 1 Inhibitors., 65 (5.0): [PMID:35171586] [10.1021/acs.jmedchem.1c01966] |
Source
Source(1):