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ID: ALA5191531
Max Phase: Preclinical
Molecular Formula: C26H40Cl2N10O4
Molecular Weight: 627.58
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CC(C)C)Nc1nc(Cl)nc(N[C@H]2CC[C@H](Nc3nc(Cl)nc(N[C@@H](CC(C)C)C(=O)OC)n3)CC2)n1
Standard InChI: InChI=1S/C26H40Cl2N10O4/c1-13(2)11-17(19(39)41-5)31-25-35-21(27)33-23(37-25)29-15-7-9-16(10-8-15)30-24-34-22(28)36-26(38-24)32-18(12-14(3)4)20(40)42-6/h13-18H,7-12H2,1-6H3,(H2,29,31,33,35,37)(H2,30,32,34,36,38)/t15-,16-,17-,18-/m0/s1
Standard InChI Key: JRJMSGATOBMXAC-XSLAGTTESA-N
Associated Targets(Human)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
CYP2C19 Tchem Cytochrome P450 2C19 (29246 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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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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Npr3 Atrial natriuretic peptide receptor C (17 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: 627.58 | Molecular Weight (Monoisotopic): 626.2611 | AlogP: 4.20 | #Rotatable Bonds: 14 |
| Polar Surface Area: 178.06 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.65 | CX Basic pKa: 1.43 | CX LogP: 5.96 | CX LogD: 5.96 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.22 | Np Likeness Score: -0.31 |
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):