| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197416
Max Phase: Preclinical
Molecular Formula: C19H24N4O
Molecular Weight: 324.43
Associated Items:
Representations
Canonical SMILES: Cn1ccc(-c2cnc(N)c3c2CCN(C2CCCCC2)C3=O)c1
Standard InChI: InChI=1S/C19H24N4O/c1-22-9-7-13(12-22)16-11-21-18(20)17-15(16)8-10-23(19(17)24)14-5-3-2-4-6-14/h7,9,11-12,14H,2-6,8,10H2,1H3,(H2,20,21)
Standard InChI Key: KIUMBIWMXBUHDW-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase receptor R3 538 Activities
Activin receptor type-1 1516 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bone morphogenetic protein receptor type-1A 678 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 324.43 | Molecular Weight (Monoisotopic): 324.1950 | AlogP: 3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 64.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.88 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.92 | Np Likeness Score: -0.13 |
References
| 1. Witten MR, Wu L, Lai CT, Kapilashrami K, Pusey M, Gallagher K, Chen Y, Yao W.. (2022) Inhibition of ALK2 with bicyclic pyridyllactams., 55 [PMID:34780900] [10.1016/j.bmcl.2021.128452] |
Source
Source(1):