| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197985
Max Phase: Preclinical
Molecular Formula: C20H26N6O
Molecular Weight: 366.47
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2cnn(C3CCNCC3)c2)c2c1C(=O)N(C1CCC1)CC2
Standard InChI: InChI=1S/C20H26N6O/c21-19-18-16(6-9-25(20(18)27)14-2-1-3-14)17(11-23-19)13-10-24-26(12-13)15-4-7-22-8-5-15/h10-12,14-15,22H,1-9H2,(H2,21,23)
Standard InChI Key: NTZZVPFINNIFIF-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
| 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 |
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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: 366.47 | Molecular Weight (Monoisotopic): 366.2168 | AlogP: 2.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.07 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.12 | CX LogP: 1.14 | CX LogD: -1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.87 | Np Likeness Score: -0.28 |
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):