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ID: ALA5174834
Max Phase: Preclinical
Molecular Formula: C21H30N6O3
Molecular Weight: 414.51
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n2)cc1
Standard InChI: InChI=1S/C21H30N6O3/c1-13(2)11-17(18(29)30-21(4,5)6)26-20-23-12-22-19(27-20)25-16-9-7-15(8-10-16)24-14(3)28/h7-10,12-13,17H,11H2,1-6H3,(H,24,28)(H2,22,23,25,26,27)/t17-/m0/s1
Standard InChI Key: GKKXAQNAEUEDNC-KRWDZBQOSA-N
Associated Targets(Human)
NPR3 Tchem Atrial natriuretic peptide receptor C (139 Activities)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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NPR1 Tclin Atrial natriuretic peptide receptor A (169 Activities)
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NPR2 Tclin Atrial natriuretic peptide receptor B (11 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: 414.51 | Molecular Weight (Monoisotopic): 414.2379 | AlogP: 3.74 | #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: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -0.83 |
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):