Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5192466
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Associated Items:
ID: ALA5192466
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Associated Items:
Canonical SMILES: O=C(c1ccccc1)N1CCC2(CC1)CNN(Cc1ccccc1)C2=O
Standard InChI: InChI=1S/C21H23N3O2/c25-19(18-9-5-2-6-10-18)23-13-11-21(12-14-23)16-22-24(20(21)26)15-17-7-3-1-4-8-17/h1-10,22H,11-16H2
Standard InChI Key: BHRZATNTEHOADC-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 349.43 | Molecular Weight (Monoisotopic): 349.1790 | AlogP: 2.46 | #Rotatable Bonds: 3 |
Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 3.71 | CX LogP: 2.21 | CX LogD: 2.21 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.93 | Np Likeness Score: -0.68 |
1. Niu A, Lin L, Zhang D, Jiang K, Weng D, Zhou W, Wang J.. (2022) Discovery of novel 2,8-diazaspiro[4.5]decan-1-one derivatives as potent RIPK1 kinase inhibitors., 59 [PMID:35228069] [10.1016/j.bmc.2022.116686] |
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