| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5189461
Max Phase: Preclinical
Molecular Formula: C23H32N6O
Molecular Weight: 408.55
Associated Items:
Representations
Canonical SMILES: Nc1ncc(-c2cnn(CC3CCNCC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
Standard InChI: InChI=1S/C23H32N6O/c24-22-21-19(8-11-29(23(21)30)18-4-2-1-3-5-18)20(13-26-22)17-12-27-28(15-17)14-16-6-9-25-10-7-16/h12-13,15-16,18,25H,1-11,14H2,(H2,24,26)
Standard InChI Key: ZOMQASFZVQEKHR-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: 408.55 | Molecular Weight (Monoisotopic): 408.2638 | AlogP: 2.86 | #Rotatable Bonds: 4 |
| 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: 10.35 | CX LogP: 2.49 | CX LogD: -0.29 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.81 | Np Likeness Score: -0.46 |
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):