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ID: ALA1916114
Max Phase: Preclinical
Molecular Formula: C19H17FN4O
Molecular Weight: 336.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(F)cc2c1nc(C)c1c(C)nc(-c3cccnc3C)n12
Standard InChI: InChI=1S/C19H17FN4O/c1-10-14(6-5-7-21-10)19-23-12(3)18-11(2)22-17-15(24(18)19)8-13(20)9-16(17)25-4/h5-9H,1-4H3
Standard InChI Key: ASGYMMSFTYPPJZ-UHFFFAOYSA-N
Associated Targets(Human)
PDE10A Tclin Phosphodiesterase 10A (5542 Activities)
PDE1B Tclin Phosphodiesterase 1B (178 Activities)
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PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)
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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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PDE7A Tclin Phosphodiesterase 7A (1104 Activities)
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PDE8A Tclin Phosphodiesterase 8A (260 Activities)
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PDE9A Tchem Phosphodiesterase 9A (1131 Activities)
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PDE11A Tchem Phosphodiesterase 11A (449 Activities)
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Associated Targets(non-human)
PDE6A Phosphodiesterase 6A (40 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: 336.37 | Molecular Weight (Monoisotopic): 336.1386 | AlogP: 4.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.88 | CX LogP: 1.78 | CX LogD: 1.67 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -0.90 |
References
| 1. Malamas MS, Ni Y, Erdei J, Stange H, Schindler R, Lankau HJ, Grunwald C, Fan KY, Parris K, Langen B, Egerland U, Hage T, Marquis KL, Grauer S, Brennan J, Navarra R, Graf R, Harrison BL, Robichaud A, Kronbach T, Pangalos MN, Hoefgen N, Brandon NJ.. (2011) Highly potent, selective, and orally active phosphodiesterase 10A inhibitors., 54 (21): [PMID:21988093] [10.1021/jm2009138] |
Source
Source(1):