| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5209509
Max Phase: Preclinical
Molecular Formula: C27H36N4O
Molecular Weight: 432.61
Associated Items:
Representations
Canonical SMILES: CC1CCC(N2CCc3c(-c4ccc(CN5CCC[C@H]5C)cc4)cnc(N)c3C2=O)CC1
Standard InChI: InChI=1S/C27H36N4O/c1-18-5-11-22(12-6-18)31-15-13-23-24(16-29-26(28)25(23)27(31)32)21-9-7-20(8-10-21)17-30-14-3-4-19(30)2/h7-10,16,18-19,22H,3-6,11-15,17H2,1-2H3,(H2,28,29)/t18?,19-,22?/m1/s1
Standard InChI Key: QPRFLHHDQOLCJS-GSVIPDFHSA-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: 432.61 | Molecular Weight (Monoisotopic): 432.2889 | AlogP: 4.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.46 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 5.01 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.75 | Np Likeness Score: -0.38 |
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):