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ID: ALA2402509
Max Phase: Preclinical
Molecular Formula: C12H17N9
Molecular Weight: 287.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
Standard InChI: InChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20)
Standard InChI Key: AQTLNSKLZWRJEV-UHFFFAOYSA-N
Associated Targets(Human)
ALB Tchem Serum albumin (2651 Activities)
Blood (2950 Activities)
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PBMC (10003 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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Liver microsomes (16955 Activities)
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PDE11A Tchem Phosphodiesterase 11A (449 Activities)
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PDE10A Tclin Phosphodiesterase 10A (5542 Activities)
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PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
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PDE8A Tclin Phosphodiesterase 8A (260 Activities)
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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
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PDE1B Tclin Phosphodiesterase 1B (178 Activities)
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PDE4B Tclin Phosphodiesterase 4B (2748 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)
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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
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Associated Targets(non-human)
Mustela putorius furo (1007 Activities)
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Rattus norvegicus (775804 Activities)
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Liver (618 Activities)
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Pde4d Phosphodiesterase 4D (4 Activities)
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Liver microsomes (8692 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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): 287.1607 | AlogP: 0.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.23 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.28 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.81 | Np Likeness Score: -1.69 |
References
| 1. Gewald R, Grunwald C, Egerland U.. (2013) Discovery of triazines as potent, selective and orally active PDE4 inhibitors., 23 (15): [PMID:23806553] [10.1016/j.bmcl.2013.05.099] |
Source
Source(1):