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ID: ALA353248
Max Phase: Preclinical
Molecular Formula: C17H20N4O2
Molecular Weight: 312.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccccc1-c1nc2c(ncn2CCC)c(=O)[nH]1
Standard InChI: InChI=1S/C17H20N4O2/c1-3-9-21-11-18-14-16(21)19-15(20-17(14)22)12-7-5-6-8-13(12)23-10-4-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20,22)
Standard InChI Key: OSDJHLYAQNCLJS-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
Phosphodiesterase 3 1749 Activities
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Phosphodiesterase 4 3344 Activities
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Associated Targets(non-human)
Phosphodiesterase 1 205 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: 312.37 | Molecular Weight (Monoisotopic): 312.1586 | AlogP: 2.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.31 | CX Basic pKa: 0.53 | CX LogP: 2.81 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.06 |
References
| 1. Haning H, Niewöhner U, Schenke T, Es-Sayed M, Schmidt G, Lampe T, Bischoff E.. (2002) Imidazo[5,1-f]triazin-4(3H)-ones, a new class of potent PDE 5 inhibitors., 12 (6): [PMID:11958981] [10.1016/s0960-894x(02)00030-6] |
| 2. Antunes JE, Freitas MP, da Cunha EF, Ramalho TC, Rittner R.. (2008) In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil., 16 (16): [PMID:18656371] [10.1016/j.bmc.2008.07.022] |
Source
Source(1):