| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5207070
Max Phase: Preclinical
Molecular Formula: C20H25N5O2
Molecular Weight: 367.45
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2cnn(C3COC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
Standard InChI: InChI=1S/C20H25N5O2/c21-19-18-16(6-7-24(20(18)26)14-4-2-1-3-5-14)17(9-22-19)13-8-23-25(10-13)15-11-27-12-15/h8-10,14-15H,1-7,11-12H2,(H2,21,22)
Standard InChI Key: OBLCGNSTBZOGIQ-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 |
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Properties
| Molecular Weight: 367.45 | Molecular Weight (Monoisotopic): 367.2008 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.77 | CX LogP: 2.22 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.90 | Np Likeness Score: -0.21 |
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):