| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278418
Max Phase: Preclinical
Molecular Formula: C13H17N7O
Molecular Weight: 287.33
Associated Items:
Representations
Canonical SMILES: O=C1NCCCCCNc2nccc(n2)Nc2cc1[nH]n2
Standard InChI: InChI=1S/C13H17N7O/c21-12-9-8-11(20-19-9)17-10-4-7-16-13(18-10)15-6-3-1-2-5-14-12/h4,7-8H,1-3,5-6H2,(H,14,21)(H3,15,16,17,18,19,20)
Standard InChI Key: LFAOBOWYZYMDBR-UHFFFAOYSA-N
Associated Targets(Human)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
BMPR2 Tchem Bone morphogenetic protein receptor type-2 (640 Activities)
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GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 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: 287.33 | Molecular Weight (Monoisotopic): 287.1495 | AlogP: 1.27 | #Rotatable Bonds: 0 |
| Polar Surface Area: 107.62 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.04 | CX Basic pKa: 6.06 | CX LogP: 0.98 | CX LogD: 0.96 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: -0.27 |
References
| 1. Amrhein JA, Wang G, Berger BT, Berger LM, Kalampaliki AD, Krämer A, Knapp S, Hanke T.. (2023) Design and Synthesis of Pyrazole-Based Macrocyclic Kinase Inhibitors Targeting BMPR2., 14 (6): [PMID:37312836] [10.1021/acsmedchemlett.3c00127] |
Source
Source(1):