| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5209497
Max Phase: Preclinical
Molecular Formula: C27H35FN4O
Molecular Weight: 450.60
Associated Items:
Representations
Canonical SMILES: CC1CCC(N2CCc3c(-c4ccc(CN5CCC[C@H]5C)c(F)c4)cnc(N)c3C2=O)CC1
Standard InChI: InChI=1S/C27H35FN4O/c1-17-5-9-21(10-6-17)32-13-11-22-23(15-30-26(29)25(22)27(32)33)19-7-8-20(24(28)14-19)16-31-12-3-4-18(31)2/h7-8,14-15,17-18,21H,3-6,9-13,16H2,1-2H3,(H2,29,30)/t17?,18-,21?/m1/s1
Standard InChI Key: NCSOXYHHFXDNEU-IDYZSHNDSA-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 |
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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: 450.60 | Molecular Weight (Monoisotopic): 450.2795 | AlogP: 5.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.46 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.72 | CX LogP: 5.15 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.71 | Np Likeness Score: -0.66 |
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):