| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187274
Max Phase: Preclinical
Molecular Formula: C12H13N3
Molecular Weight: 199.26
Associated Items:
Representations
Canonical SMILES: c1cc(-c2cc3c([nH]2)CCNC3)ccn1
Standard InChI: InChI=1S/C12H13N3/c1-4-13-5-2-9(1)12-7-10-8-14-6-3-11(10)15-12/h1-2,4-5,7,14-15H,3,6,8H2
Standard InChI Key: ZLGHBHCWTWHPLR-UHFFFAOYSA-N
Associated Targets(Human)
Protein kinase N2 1991 Activities
Protein kinase N1 787 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 199.26 | Molecular Weight (Monoisotopic): 199.1109 | AlogP: 1.72 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.71 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.96 | CX LogP: 0.69 | CX LogD: -0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -0.73 |
References
| 1. Scott F, Fala AM, Takarada JE, Ficu MP, Pennicott LE, Reuillon TD, Couñago RM, Massirer KB, Elkins JM, Ward SE.. (2022) Development of dihydropyrrolopyridinone-based PKN2/PRK2 chemical tools to enable drug discovery., 60 [PMID:35104640] [10.1016/j.bmcl.2022.128588] |
Source
Source(1):