| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5174523
Max Phase: Preclinical
Molecular Formula: C24H27FN6O3
Molecular Weight: 466.52
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](Cc3ccc(F)cc3)C(=O)OC(C)(C)C)n2)cc1
Standard InChI: InChI=1S/C24H27FN6O3/c1-15(32)28-18-9-11-19(12-10-18)29-22-26-14-27-23(31-22)30-20(21(33)34-24(2,3)4)13-16-5-7-17(25)8-6-16/h5-12,14,20H,13H2,1-4H3,(H,28,32)(H2,26,27,29,30,31)/t20-/m0/s1
Standard InChI Key: VDDIZLQKJSJPLT-FQEVSTJZSA-N
Associated Targets(Human)
NPR1 Tclin Atrial natriuretic peptide receptor A (169 Activities)
NPR2 Tclin Atrial natriuretic peptide receptor B (11 Activities)
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NPR3 Tchem Atrial natriuretic peptide receptor C (139 Activities)
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Associated Targets(non-human)
Npr3 Atrial natriuretic peptide receptor 3 (20 Activities)
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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: 466.52 | Molecular Weight (Monoisotopic): 466.2129 | AlogP: 4.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 118.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.41 | CX Basic pKa: 2.17 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -1.00 |
References
| 1. Smith RJ, Perez-Ternero C, Conole D, Martin C, Myers SH, Hobbs AJ, Selwood DL.. (2022) A Series of Substituted Bis-Aminotriazines Are Activators of the Natriuretic Peptide Receptor C., 65 (7.0): [PMID:35333039] [10.1021/acs.jmedchem.1c01974] |
Source
Source(1):