| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5189688
Max Phase: Preclinical
Molecular Formula: C22H29N5O
Molecular Weight: 379.51
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2cnn(C3CCCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
Standard InChI: InChI=1S/C22H29N5O/c23-21-20-18(10-11-26(22(20)28)16-6-2-1-3-7-16)19(13-24-21)15-12-25-27(14-15)17-8-4-5-9-17/h12-14,16-17H,1-11H2,(H2,23,24)
Standard InChI Key: RZYYJEYQNNJBMD-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase receptor R3 538 Activities
Activin receptor type-1 1516 Activities
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Bone morphogenetic protein receptor type-1A 678 Activities
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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 |
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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: 379.51 | Molecular Weight (Monoisotopic): 379.2372 | AlogP: 3.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.77 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.88 | Np Likeness Score: -0.31 |
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):